Summary

IMPPAT Phytochemical identifier: IMPHY004352

Phytochemical name: Patchoulenone

Synonymous chemical names:
patchoulenone

External chemical identifiers:
CID:5320424

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Chemical structure information

SMILES:
CC1=C2C(=O)C3C(C2(CC1)C(C)CC3)(C)C

InChI:
InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3

InChIKey:
JAWSHISYWRRQQQ-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CCC5CC8))CC)CC6))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CCCC23CCCC1C3

Scaffold Graph/Node level:
OC1C2CCCC3(CCCC13)C2

Scaffold Graph level:
CC1C2CCCC3(CCCC13)C2

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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: 3.014

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Chemical structure download