Summary

IMPPAT Phytochemical identifier: IMPHY005273

Phytochemical name: Peonidin chloride

Synonymous chemical names:
peonidin, peonidin chloride

External chemical identifiers:
CID:164544, ChEMBL:CHEMBL589665, ChEBI:75033, FDASRS:D0O766G47B, SureChEMBL:SCHEMBL20016, MolPort-003-935-844

---

Chemical structure information

SMILES:
COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O)O.[Cl-]

InChI:
InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H

InChIKey:
OGBSHLKSHNAPEW-UHFFFAOYSA-N

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

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

---

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

---

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: 1.532

---

Chemical structure download