Gossypol

Details

• Internal ID: ea6cedaa-e705-4a3a-9b97-4f95505e5e6f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
• SMILES (Canonical): CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
• SMILES (Isomeric): CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
• InChI: InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
• InChI Key: QBKSWRVVCFFDOT-UHFFFAOYSA-N
• Popularity: 4,896 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₀O₈
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.19406791 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.38
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

• 303-45-7
• 90141-22-3
• (-)-Gossypol
• Pogosin
• (+)-Gossypol
• Tash 1
• (R)-Gossypol
• (R)-(-)-Gossypol
• No Fertil
• (+/-)-Gossypol
• racemic-Gossypol
• 20300-26-9
• 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
• AT 101
• (+-)-Gossypol
• BL 193
• AT101
• 1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde
• NSC 56817
• CCRIS 2689
• Gissypol, (R)-
• Gossypol, (R)-
• Gossypol, (S)-
• C30H30O8
• NSC56817
• UNII-XNA7DR63CQ
• NSC-56817
• XNA7DR63CQ
• UNII-8DY2X8LXW4
• NSC 624336
• NSC-624336
• BRN 1917878
• gosipol
• 8DY2X8LXW4
• UNII-KAV15B369O
• gossypol sodium
• CHEMBL51483
• AI3-22957
• KAV15B369O
• DTXSID5023110
• 303-45-7 (free)
• gossypol potassium
• HSDB 7872
• 2,2'-bi[8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene]
• gossypol dipotassium
• 2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)
• BL-193
• NSC624336
• NSC-726190
• (2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-, (+)-
• 7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde
• NCGC00016423-03
• CAS-303-45-7
• 8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene
• (2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-
• (2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (-)-
• [2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-
• [2,2'-Binaphthalene]-8,8'-dicarboxaldehyde,1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-
• 4-08-00-03754 (Beilstein Handbook Reference)
• DTXCID803110
• (2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahyd
• C30-H30-O8
• (2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-
• (2,2-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (+-)-
• 7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde
• Gossypol Sodium Salt
• NSC-19048
• Sodium Salt, Gossypol
• (S)-(+)-Gossypol
• Gossypol, (+)-Isomer
• Gossypol, (-)-Isomer
• SR-01000597521
• Gossypol Dipotassium Salt
• Gossypol, (+-)-Isomer
• Dipotassium Salt, Gossypol
• ssypol
• Thespesin
• Gossypol, 4
• (S)-Gossypol
• ( )-Gossypol
• MFCD00017352
• Prestwick_1031
• R-(-)-gossypol
• Pogosin; AT101
• Spectrum_000359
• Spectrum_001521
• Tocris-1964
• ST065835
• SpecPlus_000602
• GOSSYPOL [MI]
• GOSSYPOL [VANDF]
• GOSSYPOL, R-
• 1189561-66-7
• Prestwick0_000677
• Prestwick1_000677
• Prestwick2_000677
• Prestwick3_000677
• Spectrum2_001472
• Spectrum2_001624
• Spectrum3_001102
• Spectrum3_001516
• Spectrum4_000846
• Spectrum4_001931
• Spectrum5_000693
• Spectrum5_001035
• GOSSYPOL [MART.]
• Gossypol from cotton seeds
• D0Z0HH
• UPCMLD-DP103
• NCIMech_000271
• cid_3503
• SCHEMBL3939
• BSPBio_000773
• BSPBio_002804
• BSPBio_003191
• GOSSYPOL, (+)-
• KBioGR_001451
• KBioGR_002303
• KBioSS_000839
• KBioSS_002001
• MLS000028490
• DivK1c_000173
• DivK1c_006698
• GOSSYPOL R-FORM [MI]
• GOSSYPOL S-FORM [MI]
• SPECTRUM1504019
• SPBio_001423
• SPBio_001687
• SPBio_002694
• BPBio1_000851
• cid_227456
• GTPL4204
• UPCMLD-DP103:001
• UPCMLD-DP103:002
• BDBM23223
• BDBM46555
• KBio1_000173
• KBio1_001642
• KBio2_000839
• KBio2_002001
• KBio2_003407
• KBio2_004569
• KBio2_005975
• KBio2_007137
• KBio3_002024
• KBio3_002691
• EX-A068
• NINDS_000173
• QBKSWRVVCFFDOT-UHFFFAOYSA-N
• HMS1570G15
• HMS2097G15
• HMS3262J15
• HMS3268O22
• HMS3413L10
• HMS3651C18
• HMS3677L10
• HMS3868F13
• (+/-)-Gossypol from cotton seeds
• BCP03607
• Tox21_110434
• Tox21_500847
• CCG-35400
• HB0304
• NSC726190
• NSC728875
• s6852
• STK063457
• AKOS002140475
• Tox21_110434_1
• AT25344
• BCP9000332
• CS-0966
• DB13044
• LMPR0103330002
• LP00847
• NSC 726190
• NSC-728875
• SB17342
• SDCCGSBI-0051726.P004
• IDI1_000173
• SMP2_000170
• NCGC00016423-01
• NCGC00016423-02
• NCGC00016423-04
• NCGC00016423-05
• NCGC00016423-06
• NCGC00016423-07
• NCGC00016423-08
• NCGC00016423-09
• NCGC00016423-10
• NCGC00016423-12
• NCGC00016423-14
• NCGC00016423-15
• NCGC00016423-17
• NCGC00016423-34
• NCGC00025331-01
• NCGC00025331-02
• NCGC00025331-03
• NCGC00025331-04
• NCGC00025331-06
• NCGC00025331-07
• NCGC00261532-01
• 7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-2,3,8-trihy droxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde
• AC-20251
• AC-30274
• AC-34521
• AS-55885
• BP-25397
• HY-13407
• HY-15464
• LS-43993
• LS-43994
• LS-43996
• LS-43997
• NCI60_001588
• NCI60_004391
• SMR000058386
• BCP0726000183
• AB00052921
• FT-0631917
• SW197103-2
• A15004
• C07667
• A820340
• Q411882
• J-017920
• SR-01000597521-1
• SR-01000597521-5
• SR-01000597521-6
• (+/-)-Gossypol from cotton seeds, >=95% (HPLC)
• BRD-K19295594-001-06-9
• BRD-K19295594-001-10-1
• BRD-K19295594-015-02-8
• ( inverted exclamation markA)-GOSSYPOL FROM COTTON SEEDS
• 8-Formyl-1,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene
• (-)-2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)
• (2,8'-dicarboxaldehyde, 1,1',6,6'7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-
• (R)-2,2'-BIS(8-FORMYL-1,6,7-TRIHYDROXY-5-ISOPROPYL-3-METHYLNAPHTHALENE)
• [2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-
• (+)1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde
• (-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde
• (-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde
• (2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (2S)-
• (2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (S)-
• [2,8'-dicarboxaldehyde, 1,1',6,6',7,7'- hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-
• [2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1- methylethyl)-
• [2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-
• 1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde
• 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-2,2'-binaphthalene-8,8'-dicarbaldehyde
• 1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde
• 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)-2,2'-binaphthalene-8,8'-dicarbaldehyde
• 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde
• 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde
• 1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl[2,2'-binaphthalene]-8,8'-dicarbaldehyde
• 1,1',6,6'-Tetrahydroxy-3,3'-dimethyl-5,5'-diisopropyl-8,8'-bis(hydroxymethylene)-2,2'-binaphthalene-7,7'(8H,8'H)-dione
• 40112-23-0
• 7-(8-Formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl))-2,3,8-trihydroxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde
• acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde
• acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde
• ethanoic acid;7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.7555	75.55%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8961	89.61%
OATP2B1 inhibitior	+	0.7203	72.03%
OATP1B1 inhibitior	-	0.7739	77.39%
OATP1B3 inhibitior	-	0.5699	56.99%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8079	80.79%
P-glycoprotein inhibitior	-	0.4781	47.81%
P-glycoprotein substrate	-	0.9362	93.62%
CYP3A4 substrate	-	0.5609	56.09%
CYP2C9 substrate	-	0.6040	60.40%
CYP2D6 substrate	-	0.8285	82.85%
CYP3A4 inhibition	-	0.9115	91.15%
CYP2C9 inhibition	+	0.6711	67.11%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.9107	91.07%
CYP2C8 inhibition	-	0.7689	76.89%
CYP inhibitory promiscuity	-	0.7843	78.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8875	88.75%
Carcinogenicity (trinary)	Non-required	0.5419	54.19%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.7976	79.76%
Skin irritation	-	0.6722	67.22%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8565	85.65%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8071	80.71%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6508	65.08%
Acute Oral Toxicity (c)	III	0.8060	80.60%
Estrogen receptor binding	+	0.8906	89.06%
Androgen receptor binding	+	0.5764	57.64%
Thyroid receptor binding	+	0.5757	57.57%
Glucocorticoid receptor binding	+	0.6405	64.05%
Aromatase binding	+	0.5814	58.14%
PPAR gamma	+	0.6485	64.85%
Honey bee toxicity	-	0.9114	91.14%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9948	99.48%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	8912.5 nM; 14125.4 nM; 12589.3 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	11220.2 nM; 39810.7 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1900	P15121	Aldose reductase	500 nM	Ki	PMID: 1956050
CHEMBL4860	P10415	Apoptosis regulator Bcl-2	500 nM; 300 nM; 260 nM; 170 nM	IC50; IC50; IC50; Ki	PMID: 17034116; PMID: 20443627; PMID: 20443627; via Super-PRED
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	500 nM; 540 nM; 480 nM; 310 nM	IC50; IC50; IC50; Ki	PMID: 13678404; PMID: 20443627; PMID: 20443627; via Super-PRED
CHEMBL3687	P18054	Arachidonate 12-lipoxygenase	891.3 nM; 2511.9 nM; 316.2 nM; 316.2 nM	Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via Super-PRED
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	10000 nM; 10000 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	12589.3 nM; 3162.3 nM; 17782.8 nM; 5011.9 nM; 15848.9 nM; 14125.4 nM; 22387.2 nM	Potency; Potency; Potency; Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL1293237	P54132	Bloom syndrome protein	28183.8 nM; 31622.8 nM; 35481.3 nM; 28183.8 nM	Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL4801	P29466	Caspase-1	12589.3 nM; 25118.9 nM; 15848.9 nM; 25118.9 nM; 12589.3 nM	Potency; Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL3468	P55210	Caspase-7	19952.6 nM; 12589.3 nM; 15848.9 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP
CHEMBL4096	P04637	Cellular tumor antigen p53	19952.6 nM; 19952.6 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL3356	P05177	Cytochrome P450 1A2	15848.93 nM; 39810.72 nM	AC50; AC50	via CMAUP; via CMAUP
CHEMBL3622	P33261	Cytochrome P450 2C19	6309.57 nM	AC50	via CMAUP
CHEMBL3397	P11712	Cytochrome P450 2C9	31622.8 nM; 15848.9 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL289	P10635	Cytochrome P450 2D6	31622.78 nM	AC50	via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	31622.8 nM; 31622.8 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL2392	P06746	DNA polymerase beta	562.3 nM; 562.3 nM	Potency; Potency	via CMAUP; via Super-PRED
CHEMBL3396943	P29372	DNA-3-methyladenine glycosylase	3000 nM	IC50	PMID: 25650313
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	5011.9 nM; 7943.3 nM; 5011.9 nM; 10000 nM	Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL206	P03372	Estrogen receptor alpha	2551.34 nM	IC50	via CMAUP
CHEMBL1293257	P51570	Galactokinase	23690.6 nM	Potency	via CMAUP
CHEMBL5514	P42858	Huntingtin	12589.3 nM	Potency	via CMAUP
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	10000 nM; 10000 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	4800 nM; 170 nM; 1523.1 nM; 162 nM	IC50; IC50; IC50; Ki	PMID: 23314054; PMID: 23314054; via CMAUP; via Super-PRED
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	1900 nM	Ki	PMID: 26340601
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	1400 nM	Ki	PMID: 26340601
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	7943.3 nM; 7943.3 nM; 6309.6 nM; 7079.5 nM	Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL2608	P10253	Lysosomal alpha-glucosidase	8912.5 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	25118.9 nM; 28183.8 nM; 35481.3 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	15848.9 nM; 31622.8 nM; 15848.9 nM; 28183.8 nM; 19952.6 nM; 25118.9 nM; 31622.8 nM; 19952.6 nM; 28183.8 nM; 22387.2 nM; 35481.3 nM; 25118.9 nM; 22387.2 nM; 35481.3 nM; 35481.3 nM	Potency; Potency; Potency; Potency; Potency; Potency; Potency; Potency; Potency; Potency; Potency; Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL5162	Q6W5P4	Neuropeptide S receptor	12589.3 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	2238.7 nM	Potency	via CMAUP
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	14689.2 nM; 2612.2 nM; 26121.6 nM; 14689.2 nM	Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL1697668	Q9Y6L6	Solute carrier organic anion transporter family member 1B1	3235.94 nM	IC50	PMID: 23571415
CHEMBL1743121	Q9NPD5	Solute carrier organic anion transporter family member 1B3	4570.88 nM	IC50	PMID: 23571415
CHEMBL1293232	Q16637	Survival motor neuron protein	35481.3 nM; 35481.3 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1947	P10828	Thyroid hormone receptor beta-1	44668.4 nM; 44668.4 nM; 50118.7 nM; 39810.7 nM; 35481.3 nM; 31622.8 nM; 39810.7 nM	Potency; Potency; Potency; Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	5623.4 nM; 11220.2 nM; 14125.4 nM; 8912.5 nM	Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP
CHEMBL1293227	O75604	Ubiquitin carboxyl-terminal hydrolase 2	19952.6 nM; 1995.3 nM; 25118.9 nM; 5211.9 nM	Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.96%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.41%	91.11%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.01%	95.34%
CHEMBL3401	O75469	Pregnane X receptor	91.52%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.90%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.16%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.36%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.48%	83.10%

Plants that contains it

• Abelmoschus esculentus
• Gossypium arboreum
• Gossypium barbadense
• Gossypium herbaceum
• Gossypium hirsutum
• Hibiscus sabdariffa
• Thespesia danis
• Thespesia grandiflora
• Thespesia populnea
• Zanthoxylum chalybeum

Cross-Links

• PubChem: 3503
• NPASS: NPC68441
• ChEMBL: CHEMBL51483
• LOTUS: LTS0163589
• wikiData: Q411882