Summary

IMPPAT Phytochemical identifier: IMPHY008574

Phytochemical name: Nepetalic acid

Synonymous chemical names:
nepetalic acid, nepetalic acid [l], nepetolactone [2], nepetolactone [3]

External chemical identifiers:
CID:5486616

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Chemical structure information

SMILES:
O=C[C@@H]([C@H]1CC[C@@H]([C@H]1C(=O)O)C)C

InChI:
InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7-,8+,9+/m0/s1

InChIKey:
RGTMAXSVLBZNEL-RBXMUDONSA-N

DeepSMILES:
O=C[C@@H][C@H]CC[C@@H][C@H]5C=O)O)))C)))))C

Functional groups:
CC(=O)O, CC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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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: Iridoids monoterpenoids

NP-Likeness score: 2.18

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Chemical structure download