Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004507

Phytochemical name: Malvidin

Synonymous chemical names:
malvidin, Malvidin

External chemical identifiers:
CID:CID_159287, ChEMBL:CHEMBL255753, ChEBI:CHEBI:6674, ZINC:ZINC000000897714, SureChEMBL:SCHEMBL21739

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O

InChI:
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1

InChIKey:
KZMACGJDUUWFCH-UHFFFAOYSA-O

DeepSMILES:
COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O))))O

Functional groups:
cOC, cO, c[o+]c

Link to spectral information:
MSBNK-RIKEN-PR020010

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccc3ccccc3[o+]2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP-Likeness score: 1.464

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Chemical structure download