Summary

IMPPAT Phytochemical identifier: IMPHY006172

Phytochemical name: 4,7(11)-Guaiadien-8-one

Synonymous chemical names:
isocalamusenone

External chemical identifiers:
CID:75582266

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Chemical structure information

SMILES:
CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C

InChI:
InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3

InChIKey:
KOBSLTSXWKEUCB-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=CC)C))CC=CCCC%105)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2=CCCC2CCC1=O

Scaffold Graph/Node level:
CC1CC2CCCC2CCC1O

Scaffold Graph level:
CC1CCC2CCCC2CC1C

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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: Cadinane sesquiterpenoids

NP-Likeness score: 2.357

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Chemical structure download