Summary

IMPPAT Phytochemical identifier: IMPHY011745

Phytochemical name: Zingiberene

Synonymous chemical names:
*zingiberene, zingiberene, α-zingiberene

External chemical identifiers:
CID:92776, ChEBI:10115, FDASRS:8XOC63EI5F, SureChEMBL:SCHEMBL154620, MolPort-046-692-145

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Chemical structure information

SMILES:
CC(=CCC[C@@H]([C@H]1CC=C(C=C1)C)C)C

InChI:
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1

InChIKey:
KKOXKGNSUHTUBV-LSDHHAIUSA-N

DeepSMILES:
CC=CCC[C@@H][C@H]CC=CC=C6))C)))))C)))))C

Functional groups:
CC1=CCCC=C1, CC=C(C)C

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 3.202

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Chemical structure download