Summary

IMPPAT Phytochemical identifier: IMPHY014197

Phytochemical name: (+)-Isoitalicene

Synonymous chemical names:
iso-italicene, isoitalicene

External chemical identifiers:
CID:10987385, ZINC:ZINC000085614781

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Chemical structure information

SMILES:
CC1=C[C@H]2[C@]3(CC1)[C@H](C)CC[C@@H]3C2(C)C

InChI:
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,15-/m1/s1

InChIKey:
BWAXOYJGXIEEOE-RGCMKSIDSA-N

DeepSMILES:
CC=C[C@H][C@]CC6))[C@H]C)CC[C@@H]5C7C)C

Functional groups:
CC(C)=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3CCCC23CC1

Scaffold Graph/Node level:
C1CCC23CCCC2CC3C1

Scaffold Graph level:
C1CCC23CCCC2CC3C1

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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: Sesquiterpenoids

NP Classifier Class: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.329

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Chemical structure download