Summary

IMPPAT Phytochemical identifier: IMPHY007373

Phytochemical name: (2S,3S)-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylcyclohex-3-en-1-yl)oxirane

Synonymous chemical names:
bisabolene epoxide

External chemical identifiers:
CID:91753445

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Chemical structure information

SMILES:
CC(=CC[C@@H]1O[C@@]1(C)C1CCC(=CC1)C)C

InChI:
InChI=1S/C15H24O/c1-11(2)5-10-14-15(4,16-14)13-8-6-12(3)7-9-13/h5-6,13-14H,7-10H2,1-4H3/t13?,14-,15-/m0/s1

InChIKey:
PBNXUEQZNAEDOI-FGRDXJNISA-N

DeepSMILES:
CC=CC[C@@H]O[C@@]3C)CCCC=CC6))C))))))))))C

Functional groups:
CC=C(C)C, C[C@@H]1O[C@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(C2CO2)CC1

Scaffold Graph/Node level:
C1CCC(C2CO2)CC1

Scaffold Graph level:
C1CCC(C2CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Epoxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 3.032

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Chemical structure download