Summary

IMPPAT Phytochemical identifier: IMPHY001905

Phytochemical name: Bisabolol oxide B

Synonymous chemical names:
alpha bisabolol oxide b, alpha-bisabolol oxide b, alpha-bisabolol-oxide-b, bisabolol oxide b, bisabolol oxide ii, α- -bisabolol oxide-b, α-bisabolol oxide b

External chemical identifiers:
CID:117301, ChEBI:80720, SureChEMBL:SCHEMBL10865738

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Chemical structure information

SMILES:
CC1=CCC(CC1)C1(C)CCC(O1)C(O)(C)C

InChI:
InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3

InChIKey:
RKBAYVATPNYHLW-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6))CC)CCCO5)CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(C2CCCO2)CC1

Scaffold Graph/Node level:
C1CCC(C2CCCO2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 3.343

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Chemical structure download