Summary

IMPPAT Phytochemical identifier: IMPHY012441

Phytochemical name: Isocomene

Synonymous chemical names:
isocomene

External chemical identifiers:
CID:188113

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Chemical structure information

SMILES:
CC1=C[C@]2(C3([C@@]1(C)CC[C@H]3C)CCC2)C

InChI:
InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1

InChIKey:
SAOJPWFHRMUCFN-LKWLHFCZSA-N

DeepSMILES:
CC=C[C@]C[C@@]5C)CC[C@H]5C)))))CCC5))))C

Functional groups:
CC(C)=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC23CCCC13

Scaffold Graph/Node level:
C1CC2CCC3CCCC23C1

Scaffold Graph level:
C1CC2CCC3CCCC23C1

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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: Isocomane sesquiterpenoids

NP-Likeness score: 2.807

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Chemical structure download