Summary

IMPPAT Phytochemical identifier: IMPHY017710

Phytochemical name: (2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene

Synonymous chemical names:
eudesma-2,4,11-triene

External chemical identifiers:
CID:73015594

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Chemical structure information

SMILES:
CC(=C)C1CCC2(C(=C(C)C=CC2)C1)C

InChI:
InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,13H,1,7-10H2,2-4H3

InChIKey:
LGRISOGTKBAJPA-UHFFFAOYSA-N

DeepSMILES:
CC=C)CCCCC=CC)C=CC6))))C6))C

Functional groups:
C=C(C)C, CC1=C(C)CCC=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCCC2=C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.411

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Chemical structure download