Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009313

Phytochemical name: beta-Elemenone

Synonymous chemical names:
beta-elemenone, beta-Elemenone, trans-β-elemenone

External chemical identifiers:
CID:CID_10955018, ChEBI:CHEBI:169732, ZINC:ZINC000015150219

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Chemical structure information

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

InChI:
InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15+/m0/s1

InChIKey:
ABLPGPHZENVRRH-DZGCQCFKSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1=O

Scaffold Graph/Node level:
CC1CCCCC1O

Scaffold Graph level:
CC1CCCCC1C

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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: Elemane sesquiterpenoids

NP-Likeness score: 2.609

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Chemical structure download