Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016306

Phytochemical name: Pyrethric acid

Synonymous chemical names:
pyrethric-acid

External chemical identifiers:
CID:CID_12314791, ZINC:ZINC000033843871, SureChEMBL:SCHEMBL4418987

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Chemical structure information

SMILES:
COC(=O)/C(=C/[C@@H]1[C@H](C1(C)C)C(=O)O)/C

InChI:
InChI=1S/C11H16O4/c1-6(10(14)15-4)5-7-8(9(12)13)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+/t7-,8+/m1/s1

InChIKey:
UIWNHGWOYRFCSF-KTERXBQFSA-N

DeepSMILES:
COC=O)/C=C/[C@@H][C@H]C3C)C))C=O)O)))))/C

Functional groups:
COC(=O)/C(C)=C/C, CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC1

Scaffold Graph/Node level:
C1CC1

Scaffold Graph level:
C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Irregular monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.897

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Chemical structure download