Summary

IMPPAT Phytochemical identifier: IMPHY003070

Phytochemical name: Ladanein

Synonymous chemical names:
ladanein

External chemical identifiers:
CID:3084066, ChEMBL:CHEMBL209257, ZINC:ZINC000013484812, SureChEMBL:SCHEMBL737069, MolPort-046-153-746

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)OC

InChI:
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3

InChIKey:
UUQJTIHOVGMQIH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6O))O))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: Flavones

NP-Likeness score: 1.002

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Chemical structure download