Summary

IMPPAT Phytochemical identifier: IMPHY000160

Phytochemical name: (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Synonymous chemical names:
14, 15-dinor-13-oxo-8(17)-labden-19-oic acid

External chemical identifiers:
CID:10565597

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Chemical structure information

SMILES:
CC(=O)CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)O

InChI:
InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21)/t14-,15?,17+,18-/m0/s1

InChIKey:
WJXLWXJYJCBHME-NDNZDJEJSA-N

DeepSMILES:
CC=O)CC[C@H]C=C)CCC[C@]6C)CCC[C@]6C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norlabdane diterpenoids

NP-Likeness score: 2.827

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Chemical structure download