Summary

IMPPAT Phytochemical identifier: IMPHY001625

Phytochemical name: Apigeninidin

Synonymous chemical names:
apigeninidin, apigeninidin chloride

External chemical identifiers:
CID:159360, ChEMBL:CHEMBL590784, FDASRS:CWI2JJB0W1, SureChEMBL:SCHEMBL1366891, MolPort-003-938-492

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1ccc2c([o+]1)cc(cc2O)O.[Cl-]

InChI:
InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;/h1-8H,(H2-,16,17,18);1H

InChIKey:
GYQDOAKHUGURPD-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccccc[o+]6)cccc6O)))O.[Cl-]

Functional groups:
[Cl-], cO, 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: Hydroxyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.239

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Chemical structure download