Chrysospermin D

Details

• Internal ID: 12d88750-ddc0-4ce8-9bbd-9fa414af3557
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanediamide
• InChI: InChI=1S/C92H144N22O23/c1-24-91(22,113-80(134)88(16,17)108-73(127)62(48-116)104-76(130)84(8,9)107-72(126)61(99-52(7)117)43-53-32-27-26-28-33-53)81(135)103-60(42-49(3)4)71(125)101-58(37-39-64(93)118)69(123)96-46-66(120)105-87(14,15)78(132)110-85(10,11)75(129)98-50(5)67(121)97-51(6)68(122)106-90(20,21)83(137)114-41-31-36-63(114)74(128)109-92(23,25-2)82(136)112-89(18,19)79(133)111-86(12,13)77(131)102-59(38-40-65(94)119)70(124)100-55(47-115)44-54-45-95-57-35-30-29-34-56(54)57/h26-30,32-35,45,49-51,55,58-63,95,115-116H,24-25,31,36-44,46-48H2,1-23H3,(H2,93,118)(H2,94,119)(H,96,123)(H,97,121)(H,98,129)(H,99,117)(H,100,124)(H,101,125)(H,102,131)(H,103,135)(H,104,130)(H,105,120)(H,106,122)(H,107,126)(H,108,127)(H,109,128)(H,110,132)(H,111,133)(H,112,136)(H,113,134)
• InChI Key: YJJDNQCDOHQFFZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₂H₁₄₄N₂₂O₂₃
• Molecular Weight: 1926.30 g/mol
• Exact Mass: 1925.07746893 g/mol
• Topological Polar Surface Area (TPSA): 687.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -3.61
• H-Bond Acceptor: 23
• H-Bond Donor: 23
• Rotatable Bonds: 52

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9235	92.35%
Caco-2	-	0.8620	86.20%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5090	50.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8316	83.16%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.7679	76.79%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9757	97.57%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8801	88.01%
CYP3A4 substrate	+	0.7615	76.15%
CYP2C9 substrate	+	0.5775	57.75%
CYP2D6 substrate	-	0.8178	81.78%
CYP3A4 inhibition	+	0.7411	74.11%
CYP2C9 inhibition	-	0.6980	69.80%
CYP2C19 inhibition	-	0.6344	63.44%
CYP2D6 inhibition	-	0.8471	84.71%
CYP1A2 inhibition	-	0.8623	86.23%
CYP2C8 inhibition	+	0.7944	79.44%
CYP inhibitory promiscuity	-	0.7205	72.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6116	61.16%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7937	79.37%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7075	70.75%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5504	55.04%
skin sensitisation	-	0.8802	88.02%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8902	89.02%
Acute Oral Toxicity (c)	III	0.6257	62.57%
Estrogen receptor binding	-	0.6061	60.61%
Androgen receptor binding	+	0.7434	74.34%
Thyroid receptor binding	+	0.8062	80.62%
Glucocorticoid receptor binding	+	0.8463	84.63%
Aromatase binding	+	0.8168	81.68%
PPAR gamma	+	0.7970	79.70%
Honey bee toxicity	-	0.6714	67.14%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5949	59.49%
Fish aquatic toxicity	+	0.8699	86.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	99.82%	95.00%
CHEMBL3837	P07711	Cathepsin L	99.77%	96.61%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.44%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.90%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.63%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.50%	97.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	96.72%	91.81%
CHEMBL220	P22303	Acetylcholinesterase	96.67%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	96.52%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	96.50%	90.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.80%	92.12%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.73%	96.31%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.41%	98.24%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.28%	97.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.97%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.49%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.38%	94.45%
CHEMBL3176	O43603	Galanin receptor 2	94.13%	98.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.82%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.78%	91.19%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.64%	96.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.50%	95.56%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.03%	99.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.87%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	91.59%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.35%	100.00%
CHEMBL2535	P11166	Glucose transporter	90.95%	98.75%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.67%	98.94%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.65%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.56%	83.10%
CHEMBL3729	P22748	Carbonic anhydrase IV	90.42%	99.23%
CHEMBL2514	O95665	Neurotensin receptor 2	90.24%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	90.07%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	90.06%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.72%	89.62%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.47%	88.42%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.40%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.83%	95.89%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.59%	94.66%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.12%	93.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.84%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.11%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.42%	96.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.41%	88.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.17%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.10%	96.90%
CHEMBL5028	O14672	ADAM10	83.82%	97.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.73%	96.03%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.72%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.38%	89.00%
CHEMBL4123	P30989	Neurotensin receptor 1	83.12%	96.67%
CHEMBL4644	P41968	Melanocortin receptor 3	82.86%	99.52%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.50%	90.08%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.35%	82.86%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.75%	92.80%
CHEMBL4608	P33032	Melanocortin receptor 5	81.72%	97.00%
CHEMBL4040	P28482	MAP kinase ERK2	81.41%	83.82%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.00%	98.05%
CHEMBL255	P29275	Adenosine A2b receptor	80.05%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584143
• LOTUS: LTS0246661
• wikiData: Q77280130