Summary

IMPPAT Phytochemical identifier: IMPHY001777

Phytochemical name: 5H-Benzocyclohepten-5-one, 1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-

Synonymous chemical names:
theaflavin

External chemical identifiers:
CID:114777, ChEMBL:CHEMBL346119, ChEBI:136609, ZINC:ZINC000003978446, FDASRS:1IA46M0D13, SureChEMBL:SCHEMBL19551, MolPort-027-720-916

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Chemical structure information

SMILES:
Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)O)c1cc(=O)c(c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O

InChI:
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

InChIKey:
IPMYMEWFZKHGAX-ZKSIBHASSA-N

DeepSMILES:
OcccO[C@@H][C@@H]Cc6cc%10)O))))O))ccc=O)cccc7)cccc6O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))O

Functional groups:
CO, c=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(C2CCc3ccccc3O2)cc2c(C3CCc4ccccc4O3)cccc2c1

Scaffold Graph/Node level:
OC1CC(C2CCC3CCCCC3O2)CC2C(CCCC2C2CCC3CCCCC3O2)C1

Scaffold Graph level:
CC1CC(C2CCC3CCCCC3C2)CC2C(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: 1.54

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Chemical structure download