Summary

IMPPAT Phytochemical identifier: IMPHY005916

Phytochemical name: 5,6,7,13,14-Pentahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

Synonymous chemical names:
flavellagic acid

External chemical identifiers:
CID:5384468, ChEMBL:CHEMBL1688543, ZINC:ZINC000005784243, FDASRS:YZX6YN0KUZ

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Chemical structure information

SMILES:
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4c(c(c3O)O)O

InChI:
InChI=1S/C14H6O9/c15-3-1-2-4-5-6(14(21)23-11(4)7(3)16)8(17)9(18)10(19)12(5)22-13(2)20/h1,15-19H

InChIKey:
ZFLBHPZBJRWSJR-UHFFFAOYSA-N

DeepSMILES:
Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cccc3c(=O)oc4cccc1c4c23

Scaffold Graph/Node level:
OC1OC2CCCC3C(O)OC4CCCC1C4C23

Scaffold Graph level:
CC1CC2CCCC3C(C)CC4CCCC1C4C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.651

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Chemical structure download