Summary

IMPPAT Phytochemical identifier: IMPHY000905

Phytochemical name: Petunidin

Synonymous chemical names:
petunidin

External chemical identifiers:
CID:441774, ChEMBL:CHEMBL1275624, ChEBI:75318, ZINC:ZINC000003954302, SureChEMBL:SCHEMBL21650

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Chemical structure information

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

InChI:
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1

InChIKey:
AFOLOMGWVXKIQL-UHFFFAOYSA-O

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

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

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.762

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Chemical structure download