Summary

IMPPAT Phytochemical identifier: IMPHY001754

Phytochemical name: Isokhusimol

Synonymous chemical names:
isokhusimol

External chemical identifiers:
CID:15825508

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Chemical structure information

SMILES:
OCC1C2CCC(=C)C32CCC(C1(C)C)C3

InChI:
InChI=1S/C15H24O/c1-10-4-5-12-13(9-16)14(2,3)11-6-7-15(10,12)8-11/h11-13,16H,1,4-9H2,2-3H3

InChIKey:
BDRJJYPGRSKGEP-UHFFFAOYSA-N

DeepSMILES:
OCCCCCC=C)C5CCCC%10C)C))C5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCC3CCC12C3

Scaffold Graph/Node level:
CC1CCC2CCC3CCC12C3

Scaffold Graph level:
CC1CCC2CCC3CCC12C3

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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: Patchoulane sesquiterpenoids

NP-Likeness score: 2.733

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Chemical structure download