Summary

IMPPAT Phytochemical identifier: IMPHY005786

Phytochemical name: 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

Synonymous chemical names:
epitheaflavic acid 3-gallate

External chemical identifiers:
CID:57524537, ChEBI:172755

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)OC(C(C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c2c1cc(cc(=O)c2O)C(=O)O)O

InChI:
InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39)

InChIKey:
RQTWDINIJYBFNS-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)OCCC6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6cccc=O)c7O))))C=O)O))))))O

Functional groups:
c=O, cC(=O)O, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1c1cccc2cc(=O)cccc12)c1ccccc1

Scaffold Graph/Node level:
OC1CCCC2C(CCCC2C2OC3CCCCC3CC2OC(O)C2CCCCC2)C1

Scaffold Graph level:
CC1CCCC2C(CCCC2C2CC3CCCCC3CC2CC(C)C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.541

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Chemical structure download