Summary

IMPPAT Phytochemical identifier: IMPHY006375

Phytochemical name: Theaflavic acid

Synonymous chemical names:
epitheaflavic acid

External chemical identifiers:
CID:6178836, SureChEMBL:SCHEMBL12782230

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Chemical structure information

SMILES:
Oc1cc2OC(C(Cc2c(c1)O)O)c1cc(O)c(c2c1cc(cc(=O)c2O)C(=O)O)O

InChI:
InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)

InChIKey:
SDSXQESYQIRNNR-UHFFFAOYSA-N

DeepSMILES:
OcccOCCCc6cc%10)O))))O))cccO)ccc6cccc=O)c7O))))C=O)O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2c(C3CCc4ccccc4O3)cccc2c1

Scaffold Graph/Node level:
OC1CCCC2C(CCCC2C2CCC3CCCCC3O2)C1

Scaffold Graph level:
CC1CCCC2C(CCCC2C2CCC3CCCCC3C2)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: 1.882

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Chemical structure download