3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-28-yl]oxy]benzoic acid

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	4bb41541-52e2-4673-acc1-9f10401672b7
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-28-yl]oxy]benzoic acid
SMILES (Canonical)	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O
InChI	InChI=1S/C48H32O31/c49-15-1-9(2-16(50)27(15)55)43(68)79-48-41-40(77-46(71)11-4-18(52)28(56)33(61)23(11)24-12(47(72)78-41)5-19(53)29(57)34(24)62)39-22(75-48)8-73-44(69)13-7-21(74-38-14(42(66)67)6-20(54)31(59)37(38)65)32(60)36(64)26(13)25-10(45(70)76-39)3-17(51)30(58)35(25)63/h1-7,22,39-41,48-65H,8H2,(H,66,67)/t22-,39-,40+,41-,48+/m1/s1
InChI Key	OYARBSAMUGUQJW-PSAZYJJASA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₈H₃₂O₃₁
Molecular Weight	1104.70 g/mol
Exact Mass	1104.09275422 g/mol
Topological Polar Surface Area (TPSA)	531.00 Å²
XlogP	2.40

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	96.88%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.91%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.12%	91.49%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.18%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.89%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.81%	99.23%
CHEMBL3194	P02766	Transthyretin	92.80%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.67%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.05%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.07%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.72%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.17%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	88.43%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.92%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.98%	95.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.07%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	85.04%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.65%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.14%	96.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.88%	95.78%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.73%	100.00%
CHEMBL2535	P11166	Glucose transporter	80.31%	98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.