5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 59af8f0c-9114-451f-b9f1-0a89480db906
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Catechin gallates
• IUPAC Name: [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O
• InChI: InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1
• InChI Key: GPLOTACQBREROW-WQLSNUALSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₈O₁₆
• Molecular Weight: 716.60 g/mol
• Exact Mass: 716.13773480 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 1.80

Synonyms

• DTXSID30951233
• HY-N0244
• MFCD03427514
• AC-34092
• AS-82712
• CS-0008275
• 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
• Benzoic acid, 3,4,5-trihydroxy-, 2-(8-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-(2alpha(2R*,3R*),3alpha))-

2D Structure

ADMET Properties (via admetSAR 2)

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

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	99.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.25%	91.49%
CHEMBL4302	P08183	P-glycoprotein 1	95.65%	92.98%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.55%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.43%	99.23%
CHEMBL3194	P02766	Transthyretin	92.45%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.68%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.45%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.21%	83.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	89.67%	96.37%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.50%	95.64%
CHEMBL2535	P11166	Glucose transporter	88.05%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	87.55%	95.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.62%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.28%	96.12%
CHEMBL2056	P21728	Dopamine D1 receptor	85.34%	91.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	82.45%	95.55%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.70%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.66%	94.00%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 467321
• LOTUS: LTS0070963
• wikiData: Q7777225