Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005307

Phytochemical name: Theaflagallin

Synonymous chemical names:
theaflagallin

External chemical identifiers:
CID:CID_156908037, ChEMBL:CHEMBL3955812, SureChEMBL:SCHEMBL12782258

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Chemical structure information

SMILES:
Oc1cc2OC(C(Cc2c(c1)O)O)c1cc(O)c(=O)c2c(c1)cc(O)c(c2O)O

InChI:
InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)

InChIKey:
KOXRJHMEFYNYME-UHFFFAOYSA-N

DeepSMILES:
OcccOCCCc6cc%10)O))))O))cccO)c=O)ccc7)ccO)cc6O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCc3ccccc3O2)cc2ccccc12

Scaffold Graph/Node level:
OC1CCC(C2CCC3CCCCC3O2)CC2CCCCC12

Scaffold Graph level:
CC1CCC(C2CCC3CCCCC3C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 2.148

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Chemical structure download