Summary

IMPPAT Phytochemical identifier: IMPHY008721

Phytochemical name: Galangin 3-methyl ether

Synonymous chemical names:
galangin,3-o-methyl, galangin-3-methyl ether

External chemical identifiers:
CID:5281946, ChEMBL:CHEMBL1822221, ChEBI:1602, ZINC:ZINC000005998597, FDASRS:02887TX99X, SureChEMBL:SCHEMBL4631662, MolPort-002-832-070

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccccc1

InChI:
InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3

InChIKey:
LYISDADPVOHJBJ-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6)O)))))))cccccc6

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: 1.337

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Chemical structure download