[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 51e297f4-e80c-4024-8f90-46bddfacb09c
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C82H56O52/c83-26-2-1-18(46(94)49(26)97)75(116)131-69-67(129-71(112)16-3-27(84)47(95)28(85)4-16)65-38(14-122-73(114)19-7-30(87)50(98)57(105)40(19)42-21(76(117)127-65)9-32(89)52(100)59(42)107)125-81(69)133-72(113)17-5-29(86)48(96)37(6-17)124-64-25(13-36(93)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-34(91)54(102)61(109)44(23)45-24(79(120)132-70)12-35(92)55(103)62(45)110)66-39(126-82)15-123-74(115)20-8-31(88)51(99)58(106)41(20)43-22(77(118)128-66)10-33(90)53(101)60(43)108/h1-13,38-39,65-70,81-111H,14-15H2/t38-,39-,65-,66-,67+,68+,69-,70-,81+,82-/m1/s1
• InChI Key: BZIGXGRVQSNLNL-CZVIHMGFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₅₆O₅₂
• Molecular Weight: 1873.30 g/mol
• Exact Mass: 1872.1737620 g/mol
• Topological Polar Surface Area (TPSA): 877.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 52
• H-Bond Donor: 29
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5561	55.61%
Caco-2	-	0.8555	85.55%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	0.7195	71.95%
OATP1B1 inhibitior	+	0.7465	74.65%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8918	89.18%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.5269	52.69%
CYP3A4 substrate	+	0.6650	66.50%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8484	84.84%
CYP2C8 inhibition	+	0.8120	81.20%
CYP inhibitory promiscuity	-	0.8911	89.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6562	65.62%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7858	78.58%
Micronuclear	+	0.7833	78.33%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7743	77.43%
Acute Oral Toxicity (c)	III	0.5149	51.49%
Estrogen receptor binding	+	0.6842	68.42%
Androgen receptor binding	+	0.7588	75.88%
Thyroid receptor binding	+	0.6149	61.49%
Glucocorticoid receptor binding	+	0.6266	62.66%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	+	0.7500	75.00%
Honey bee toxicity	-	0.7743	77.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8766	87.66%

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	99.21%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.79%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.89%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.54%	83.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.09%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.23%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.17%	94.00%
CHEMBL3194	P02766	Transthyretin	92.15%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.28%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.64%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	89.21%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.93%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.61%	94.42%
CHEMBL4208	P20618	Proteasome component C5	86.15%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.55%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.24%	99.23%
CHEMBL2535	P11166	Glucose transporter	85.09%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.37%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.26%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	83.25%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.00%	83.57%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.00%	96.95%
CHEMBL2581	P07339	Cathepsin D	82.89%	98.95%
CHEMBL4530	P00488	Coagulation factor XIII	82.76%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.22%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.20%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.91%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162858076
• LOTUS: LTS0276301
• wikiData: Q104950475