2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10R,11S)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: e71ac057-f534-42bc-b0f1-21e821a09785
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10R,11S)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
• InChI: InChI=1S/C89H58O56/c90-22-1-13(2-23(91)48(22)99)80(125)138-32-11-136-82(127)20-10-31(137-72-21(79(123)124)9-30(98)55(106)71(72)122)56(107)63(114)37(20)36-16(5-26(94)51(102)59(36)110)84(129)140-73(32)77-75-44(43-45(88(133)142-75)41(64(115)69(120)66(43)117)38-17(86(131)144-77)6-27(95)52(103)60(38)111)40-19(8-29(97)54(105)62(40)113)83(128)139-33-12-135-81(126)14-3-24(92)49(100)57(108)34(14)35-15(4-25(93)50(101)58(35)109)85(130)141-74(33)78-76-68(119)47-46(89(134)143-76)42(65(116)70(121)67(47)118)39-18(87(132)145-78)7-28(96)53(104)61(39)112/h1-10,32-33,44,68,73-78,90-122H,11-12H2,(H,123,124)/t32-,33-,44-,68+,73+,74+,75-,76-,77-,78-/m0/s1
• InChI Key: CVXCHYSASWNMEU-SBCULTQVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₉H₅₈O₅₆
• Molecular Weight: 2023.40 g/mol
• Exact Mass: 2022.1690705 g/mol
• Topological Polar Surface Area (TPSA): 977.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 55
• H-Bond Donor: 34
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6436	64.36%
Caco-2	-	0.8566	85.66%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6620	66.20%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.7549	75.49%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7872	78.72%
P-glycoprotein inhibitior	+	0.7416	74.16%
P-glycoprotein substrate	+	0.5809	58.09%
CYP3A4 substrate	+	0.6669	66.69%
CYP2C9 substrate	-	0.6116	61.16%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.8893	88.93%
CYP2C9 inhibition	-	0.8144	81.44%
CYP2C19 inhibition	-	0.8340	83.40%
CYP2D6 inhibition	-	0.9497	94.97%
CYP1A2 inhibition	-	0.8972	89.72%
CYP2C8 inhibition	+	0.8212	82.12%
CYP inhibitory promiscuity	-	0.8251	82.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6665	66.65%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.8189	81.89%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7548	75.48%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7183	71.83%
Acute Oral Toxicity (c)	III	0.4683	46.83%
Estrogen receptor binding	+	0.6988	69.88%
Androgen receptor binding	+	0.7549	75.49%
Thyroid receptor binding	+	0.6043	60.43%
Glucocorticoid receptor binding	+	0.6064	60.64%
Aromatase binding	+	0.6338	63.38%
PPAR gamma	+	0.7439	74.39%
Honey bee toxicity	-	0.6981	69.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9027	90.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.58%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	96.99%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.33%	83.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.64%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.99%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.29%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.06%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.73%	94.42%
CHEMBL3194	P02766	Transthyretin	92.42%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.97%	97.21%
CHEMBL2535	P11166	Glucose transporter	89.97%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.76%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.37%	96.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.29%	95.78%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.27%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.87%	89.00%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	85.72%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.01%	98.95%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.43%	95.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.04%	95.56%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.34%	95.52%
CHEMBL4530	P00488	Coagulation factor XIII	80.05%	96.00%

Plants that contains it

• Elaeagnus umbellata

Cross-Links

• PubChem: 100936651
• LOTUS: LTS0155220
• wikiData: Q104971062