Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011778

Phytochemical name: Phloretin

Synonymous chemical names:
phloretin

External chemical identifiers:
CID:CID_4788, ChEMBL:CHEMBL45068, ChEBI:CHEBI:17276, ZINC:ZINC000000047553, FDASRS:S5J5OE47MK, SureChEMBL:SCHEMBL38131, MolPort-002-497-754

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Chemical structure information

SMILES:
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O

InChI:
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

InChIKey:
VGEREEWJJVICBM-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCC=O)ccO)cccc6O)))O

Functional groups:
cO, cC(C)=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML81932, MSBNK-Washington_State_Univ-BML81931, MSBNK-Washington_State_Univ-BML81930, MSBNK-Washington_State_Univ-BML00600, MSBNK-Washington_State_Univ-BML00595, MSBNK-Washington_State_Univ-BML00590, MSBNK-Washington_State_Univ-BML81933, MSBNK-Washington_State_Univ-BML00579, MSBNK-Washington_State_Univ-BML00573, MSBNK-IPB_Halle-PB000702, MSBNK-IPB_Halle-PB000682, MSBNK-IPB_Halle-PB000681, MSBNK-Washington_State_Univ-BML00585, MSBNK-IPB_Halle-PB000701

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.855

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Chemical structure download