Summary

IMPPAT Phytochemical identifier: IMPHY017590

Phytochemical name: 13-nor-Eremophil-1(10)-en-11-one

Synonymous chemical names:
13-nor-eremophil-1(10)-en-11-one

External chemical identifiers:
CID:6428349

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Chemical structure information

SMILES:
CC(=O)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C

InChI:
InChI=1S/C14H22O/c1-10-5-4-6-13-8-7-12(11(2)15)9-14(10,13)3/h6,10,12H,4-5,7-9H2,1-3H3/t10-,12-,14+/m1/s1

InChIKey:
XVYRIAXPYGHTSG-QKCSRTOESA-N

DeepSMILES:
CC=O)[C@@H]CCC=CCC[C@H][C@@]6C%10)C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Eremophilane sesquiterpenoids

NP-Likeness score: 2.301

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Chemical structure download