Summary

IMPPAT Phytochemical identifier: IMPHY013576

Phytochemical name: Oxidoselina-1,3,7(11)-trien-8-one

Synonymous chemical names:
oxidoselina-1,3,7(11 )-trien-8-one, oxidoselina-1,3,7(11)-trien-8-one

External chemical identifiers:
CID:91750195

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Chemical structure information

SMILES:
CC1=CC=C[C@]2(C1CC1(OC1(C)C)C(=O)C2)C

InChI:
InChI=1S/C15H20O2/c1-10-6-5-7-14(4)9-12(16)15(8-11(10)14)13(2,3)17-15/h5-7,11H,8-9H2,1-4H3/t11?,14-,15?/m1/s1

InChIKey:
LGXDZGLEPFLCIY-XGTXGMFGSA-N

DeepSMILES:
CC=CC=C[C@]C6CCOC3C)C)))C=O)C6)))))C

Functional groups:
CC(=O)C1(C)OC1(C)C, CC1=CC=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=CC=CC2CC12CO2

Scaffold Graph/Node level:
OC1CC2CCCCC2CC12CO2

Scaffold Graph level:
CC1CC2CCCCC2CC12CC2

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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: 2.459

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Chemical structure download