Summary

IMPPAT Phytochemical identifier: IMPHY002731

Phytochemical name: 3,3',4-tri-O-methylflavellagic acid

Synonymous chemical names:
3,3',4-tri-o-methylflavellagic acid, 3,3',4-tri-o-methylflavellagic-acid

External chemical identifiers:
CID:14412544, ChEMBL:CHEMBL509184, ZINC:ZINC000015216480

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Chemical structure information

SMILES:
COc1c(OC)c(O)c2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC

InChI:
InChI=1S/C17H12O9/c1-22-11-6(18)4-5-7-8-9(17(21)26-12(7)11)10(19)14(23-2)15(24-3)13(8)25-16(5)20/h4,18-19H,1-3H3

InChIKey:
BLICLJSLKJVPKA-UHFFFAOYSA-N

DeepSMILES:
COccOC))cO)ccc6oc=O)cc6coc%10=O)))ccc6)O))OC

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

NP-Likeness score: 1.561

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Chemical structure download