Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018111

Phytochemical name: (+)-Epi-alpha-bisabolol

Synonymous chemical names:
(+)-Epi-alpha-bisabolol, alpha-Bisabolol, (+)-epi-

External chemical identifiers:
CID:CID_1201551, ChEMBL:CHEMBL519167, ChEBI:CHEBI:68658, ZINC:ZINC000000968461, FDASRS:U799YDE8BR, SureChEMBL:SCHEMBL1245143, Molport-051-570-703

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Chemical structure information

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

InChI:
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1

InChIKey:
RGZSQWQPBWRIAQ-GJZGRUSLSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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: 2.814

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Chemical structure download