Summary

IMPPAT Phytochemical identifier: IMPHY016528

Phytochemical name: beta-Isocomene

Synonymous chemical names:
beta-isocomene, β -isocomene, β-isocomene

External chemical identifiers:
CID:10910652, ZINC:ZINC000137094322

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Chemical structure information

SMILES:
C=C1C[C@]2([C@@]3([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/h11H,2,5-10H2,1,3-4H3/t11-,13+,14+,15-/m1/s1

InChIKey:
KPKLYXVMHOVJJL-UQOMUDLDSA-N

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

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCC23CCCC13

Scaffold Graph/Node level:
CC1CC2CCCC23CCCC13

Scaffold Graph level:
CC1CC2CCCC23CCCC13

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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: 2.288

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Chemical structure download