Summary

IMPPAT Phytochemical identifier: IMPHY005913

Phytochemical name: 5,7-Dihydroxy-3,6,8-trimethoxyflavone

Synonymous chemical names:
araneol

External chemical identifiers:
CID:5379081, ZINC:ZINC000014645339, SureChEMBL:SCHEMBL8049833

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Chemical structure information

SMILES:
COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccccc1)OC

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

InChIKey:
IAAZHANNYDYGRX-UHFFFAOYSA-N

DeepSMILES:
COccO)cOC))ccc6O))c=O)cco6)cccccc6)))))))OC

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: 1.313

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Chemical structure download