(1R,2R,20R,40S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,40-hexadecahydroxy-46-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentanoyl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,44-tetrone

Details

• Internal ID: 9c48d6dd-0da1-4a44-bf7f-fe0b5e3225d9
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (1R,2R,20R,40S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,40-hexadecahydroxy-46-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentanoyl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,44-tetrone
• SMILES (Canonical): C1C2C(C3C4C(C5=C(C(=C(C(=C5C(O4)O)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)C(C(C(CO)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5[C@H](O4)O)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)[C@@H]([C@@H]([C@H](CO)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C46H36O30/c47-4-12(51)27(55)36(64)35(63)23-20-22-19(33(61)38(66)34(20)62)18-21-17(31(59)37(65)32(18)60)16-8(3-11(50)26(54)30(16)58)43(68)73-13-5-72-42(67)6-1-9(48)24(52)28(56)14(6)15-7(2-10(49)25(53)29(15)57)44(69)74-39(13)41(76-46(21)71)40(23)75-45(22)70/h1-3,12-13,23,27,36,39-41,45,47-62,64-66,70H,4-5H2/t12-,13+,23-,27+,36+,39+,40-,41-,45-/m0/s1
• InChI Key: IHBQFOUFVYPLPE-FZTINMGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₃₆O₃₀
• Molecular Weight: 1068.80 g/mol
• Exact Mass: 1068.12913973 g/mol
• Topological Polar Surface Area (TPSA): 536.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.14
• H-Bond Acceptor: 30
• H-Bond Donor: 20
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6680	66.80%
Caco-2	-	0.8930	89.30%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Nucleus	0.4976	49.76%
OATP2B1 inhibitior	-	0.5748	57.48%
OATP1B1 inhibitior	+	0.8180	81.80%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7355	73.55%
P-glycoprotein inhibitior	+	0.6782	67.82%
P-glycoprotein substrate	+	0.5574	55.74%
CYP3A4 substrate	+	0.6682	66.82%
CYP2C9 substrate	-	0.6030	60.30%
CYP2D6 substrate	-	0.8471	84.71%
CYP3A4 inhibition	-	0.9402	94.02%
CYP2C9 inhibition	-	0.9645	96.45%
CYP2C19 inhibition	-	0.9501	95.01%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.9553	95.53%
CYP2C8 inhibition	+	0.5389	53.89%
CYP inhibitory promiscuity	-	0.9769	97.69%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6970	69.70%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.8944	89.44%
Skin irritation	-	0.8277	82.77%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	+	0.5592	55.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.7602	76.02%
Micronuclear	+	0.6033	60.33%
Hepatotoxicity	-	0.7467	74.67%
skin sensitisation	-	0.8751	87.51%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6860	68.60%
Acute Oral Toxicity (c)	IV	0.4101	41.01%
Estrogen receptor binding	+	0.8151	81.51%
Androgen receptor binding	+	0.7346	73.46%
Thyroid receptor binding	-	0.4902	49.02%
Glucocorticoid receptor binding	-	0.6075	60.75%
Aromatase binding	-	0.5224	52.24%
PPAR gamma	+	0.7187	71.87%
Honey bee toxicity	-	0.7598	75.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7176	71.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.43%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.15%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.51%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.49%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.79%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.85%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.63%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.51%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.39%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.01%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.87%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.49%	92.62%
CHEMBL4530	P00488	Coagulation factor XIII	82.09%	96.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.06%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.98%	93.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.60%	98.75%
CHEMBL4581	P52732	Kinesin-like protein 1	81.44%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.68%	94.00%

Plants that contains it

• Melaleuca leucadendra

Cross-Links

• PubChem: 162894391
• LOTUS: LTS0094053
• wikiData: Q105112913