Summary

IMPPAT Phytochemical identifier: IMPHY008500

Phytochemical name: Gardenin B

Synonymous chemical names:
5-hydroxy-6,7,8,4'-tetramethoxyflavone (gardenin b), gardenin b

External chemical identifiers:
CID:96539, ChEMBL:CHEMBL226512, ChEBI:79628, ZINC:ZINC000001723552, FDASRS:313E89KN5E, SureChEMBL:SCHEMBL1764516, MolPort-003-665-805

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Chemical structure information

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

InChI:
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3

InChIKey:
LXEVSYZNYDZSOB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cOC))ccc6O))OC)))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: 1.096

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Chemical structure download