Summary

IMPPAT Phytochemical identifier: IMPHY011356

Phytochemical name: alpha-Bergamotenol

Synonymous chemical names:
(z)- trans-a-bergamotol, (z)-alpha-trans-bergamotol, (z)-α-trans-bergamotol, (z)alpha-trans-bergamotol, a-bergamotol, bergamotol, - (z)-α-trans, trans-(z)-α-bergamotol, α-bergamotol

External chemical identifiers:
CID:5368743, SureChEMBL:SCHEMBL17123412

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Chemical structure information

SMILES:
OC/C(=CCCC1(C)C2CC=C(C1C2)C)/C

InChI:
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-

InChIKey:
JGINTSAQGRHGMG-WZUFQYTHSA-N

DeepSMILES:
OC/C=CCCCC)CCC=CC6C6))C)))))))))/C

Functional groups:
C/C=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: Bergamotane sesquiterpenoids

NP-Likeness score: 3.681

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Chemical structure download