Summary

IMPPAT Phytochemical identifier: IMPHY013799

Phytochemical name: beta-Bisabolol

Synonymous chemical names:
beta-bisabolol, bisabolol, beta

External chemical identifiers:
CID:27208, SureChEMBL:SCHEMBL6519813

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Chemical structure information

SMILES:
CC(=CCCC(C1(O)CCC(=CC1)C)C)C

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

InChIKey:
WTVHAMTYZJGJLJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCCO)CCC=CC6))C)))))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: 3.205

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Chemical structure download