Summary

IMPPAT Phytochemical identifier: IMPHY002998

Phytochemical name: Isokobusone

Synonymous chemical names:
isokobusone

External chemical identifiers:
CID:3860435, ChEMBL:CHEMBL1522104, ChEBI:108586, MolPort-002-025-510

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Chemical structure information

SMILES:
O=C1CCC(O)C(=C)CCC2C1CC2(C)C

InChI:
InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3

InChIKey:
BSFUDCIRZBAPDS-UHFFFAOYSA-N

DeepSMILES:
O=CCCCO)C=C)CCCC9CC4C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(=O)C2CCC2CC1

Scaffold Graph/Node level:
CC1CCCC(O)C2CCC2CC1

Scaffold Graph level:
CC1CCCC(C)C2CCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 3.076

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Chemical structure download