Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018266

Phytochemical name: trans-Bisabol-11-ol

Synonymous chemical names:
trans-Bisabol-11-ol

Chemical structure information

SMILES:
CC1=CCC(CC1)/C(=C/CCC(O)(C)C)/C

InChI:
InChI=1S/C15H26O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h6-7,14,16H,5,8-11H2,1-4H3/b13-6+

InChIKey:
AXLLSNSRONSXGV-AWNIVKPZSA-N

DeepSMILES:
CC=CCCCC6))/C=C/CCCO)C)C)))))/C

Functional groups:
CC=C(C)C, C/C=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: 2.575

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Chemical structure download