Summary

IMPPAT Phytochemical identifier: IMPHY005479

Phytochemical name: Pachypodol

Synonymous chemical names:
5,4’-dihydroxy-3,7,3’-trimethoxy flavone, pachypodol, quercetin-3,7,3'-trimethyl ether

External chemical identifiers:
CID:5281677, ChEMBL:CHEMBL165180, ChEBI:70007, ZINC:ZINC000005998752, FDASRS:8AG6B2DMP5, SureChEMBL:SCHEMBL39280, MolPort-019-936-991

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3

InChIKey:
KQFUXLQBMQGNRT-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))OC)))cccccc6)OC)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.214

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Chemical structure download