Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006251

Phytochemical name: Gardenin A

Synonymous chemical names:
Gardenin A, 5-hydroxy-6,7,8,3',4',5'-hexamethoxy-hexamethoxyflavone (gardenin A), Gardenin, gardenin, 5-hydroxy-6,7,8,3',4',5'-hexamethoxy-hexamethoxyflavone (gardenin a), gardenin a

External chemical identifiers:
CID:CID_261859, ChEMBL:CHEMBL77705, ZINC:ZINC000001615112, FDASRS:24J0W87Z43, SureChEMBL:SCHEMBL1764114, MolPort-009-754-983

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Chemical structure information

SMILES:
COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC

InChI:
InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3

InChIKey:
MQBFFYQCZCKSBX-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OC))))ccc=O)cco6)cOC))ccc6O))OC)))OC

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

Link to spectral information:
MSBNK-BS-BS003611, MSBNK-BS-BS003610, MSBNK-BS-BS003608, MSBNK-BS-BS003607, MSBNK-BS-BS003609

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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: 1.116

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Chemical structure download