Summary

IMPPAT Phytochemical identifier: IMPHY015651

Phytochemical name: Eremophilone

Synonymous chemical names:
eremophiline, eromophilene

External chemical identifiers:
CID:21591457, ZINC:ZINC000085725409, SureChEMBL:SCHEMBL408672

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC(=O)C2=CCC[C@@H]([C@]2(C1)C)C

InChI:
InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12H,1,5-6,8-9H2,2-4H3/t11-,12+,15+/m0/s1

InChIKey:
BSUGIIZTULADOL-YWPYICTPSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCCC=C12

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: 2.949

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Chemical structure download