Summary

IMPPAT Phytochemical identifier: IMPHY006477

Phytochemical name: 13-nor-7,8-Epoxy-eremophil-1(10)-en-11-one

Synonymous chemical names:
13-nor-7,8-epoxy-eremophil-1(10)-en-11-one

External chemical identifiers:
CID:6428345

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Chemical structure information

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

InChI:
InChI=1S/C14H20O2/c1-9-5-4-6-11-7-12-14(16-12,10(2)15)8-13(9,11)3/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-,13+,14-/m1/s1

InChIKey:
OQXGSYYUEPULKW-WBMYTEFPSA-N

DeepSMILES:
C[C@@H]CCC=C[C@@]6C)C[C@@]O[C@@H]3C7)))C=O)C

Functional groups:
CC(=O)[C@@]1(C)O[C@@H]1C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC3OC3CC2CCC1

Scaffold Graph/Node level:
C1CCC2CC3OC3CC2C1

Scaffold Graph level:
C1CCC2CC3CC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids

NP-Likeness score: 2.636

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Chemical structure download