[(2R,3R)-5,7-dihydroxy-8-[(1R,2R)-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 26f4b9de-0f93-4ea4-9f62-a15c22a6acba
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Catechin gallates
• IUPAC Name: [(2R,3R)-5,7-dihydroxy-8-[(1R,2R)-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C(C3=CC(=C(C(=C3)O)O)O)C(CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H](C3=CC(=C(C(=C3)O)O)O)[C@@H](CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
• InChI: InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2/t33-,34-,35+,41-/m1/s1
• InChI Key: SKYSKYXPHIEIOH-HGFNXMTOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₃₆O₂₂
• Molecular Weight: 916.70 g/mol
• Exact Mass: 916.16982277 g/mol
• Topological Polar Surface Area (TPSA): 406.00 Ų
• XlogP: 4.30

Synonyms

• SCHEMBL5087872

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	99.38%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.43%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.53%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.21%	95.17%
CHEMBL233	P35372	Mu opioid receptor	93.13%	97.93%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	93.00%	96.37%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.98%	89.00%
CHEMBL3194	P02766	Transthyretin	90.54%	90.71%
CHEMBL2535	P11166	Glucose transporter	89.83%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.61%	86.33%
CHEMBL4302	P08183	P-glycoprotein 1	89.59%	92.98%
CHEMBL221	P23219	Cyclooxygenase-1	89.15%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.80%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.51%	95.89%
CHEMBL236	P41143	Delta opioid receptor	84.09%	99.35%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.73%	92.62%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.11%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	81.90%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.57%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.11%	94.00%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 467310
• LOTUS: LTS0167879
• wikiData: Q105255144