Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017928

Phytochemical name: Bupleuronol

Synonymous chemical names:
Bupleuronol

External chemical identifiers:
CID:CID_46881232, ChEMBL:CHEMBL1077019

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Chemical structure information

SMILES:
CCCC(=O)CC/C=C/C=C/C#CC#C/C=C\CO

InChI:
InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,18H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-

InChIKey:
ORKCFSINEADMSV-VJWXCIGJSA-N

DeepSMILES:
CCCC=O)CC/C=C/C=C/C#CC#C/C=C\CO

Functional groups:
CC(C)=O, C/C=C\C#CC#C/C=C/C=C/C, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 2.734

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Chemical structure download