Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010441

Phytochemical name: 5,7-Dimethoxy-4'-hydroxyflavanone

Synonymous chemical names:
Flavanone, 5,7-dimethoxy-4'-hydroxy, 5,7-dimethoxy-4'-hydroxy flavanone

External chemical identifiers:
CID:CID_5271551, ChEMBL:CHEMBL2299039, SureChEMBL:SCHEMBL5085603, MolPort-009-753-645

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Chemical structure information

SMILES:
COc1cc2OC(CC(=O)c2c(c1)OC)c1ccc(cc1)O

InChI:
InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3

InChIKey:
REBBZOCNEVVAPX-UHFFFAOYSA-N

DeepSMILES:
COcccOCCC=O)c6cc%10)OC))))))cccccc6))O

Functional groups:
cOC, cC(=O)C, cO

Link to spectral information:
MSBNK-Washington_State_Univ-BML80418, MSBNK-Washington_State_Univ-BML80417, MSBNK-Washington_State_Univ-BML80416, MSBNK-Washington_State_Univ-BML80415, MSBNK-Washington_State_Univ-BML01856, MSBNK-Washington_State_Univ-BML01846, MSBNK-Washington_State_Univ-BML01836, MSBNK-Washington_State_Univ-BML01826, MSBNK-Washington_State_Univ-BML01816, MSBNK-BS-BS003744, MSBNK-BS-BS003743, MSBNK-BS-BS003742, MSBNK-BS-BS003741, MSBNK-BS-BS003740, MSBNK-BS-BS003739, MSBNK-BS-BS003738, MSBNK-Washington_State_Univ-BML01806

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

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: Flavanones

NP-Likeness score: 1.334

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Chemical structure download