trans-Ocimenone

Details

• Internal ID: fadb2cf9-10f9-48be-8b56-59c8bd87413e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (5E)-2,6-dimethylocta-2,5,7-trien-4-one
• SMILES (Canonical): CC(=CC(=O)C=C(C)C=C)C
• SMILES (Isomeric): CC(=CC(=O)/C=C(\C)/C=C)C
• InChI: InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7+
• InChI Key: XUINKEIPBTYUJP-VQHVLOKHSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.30

Synonyms

• (e)-ocimenone
• (E)-Tagetenone
• trans-Tagetenone
• SCHEMBL2133996
• (E)-Ocimenone (trans-ocimenone)
• XUINKEIPBTYUJP-VQHVLOKHSA-N
• DTXSID601317761
• (E)-2,6-Dimethylocta-2,5,7-trien-4-one
• Q67879844

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.00%	96.09%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	84.00%	82.05%
CHEMBL4040	P28482	MAP kinase ERK2	82.82%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	81.96%	91.19%
CHEMBL2581	P07339	Cathepsin D	80.50%	98.95%

Plants that contains it

• Delphinium andersonii
• Delphinium barbeyi
• Delphinium cuneatum
• Delphinium delavayi
• Delphinium dissectum
• Delphinium elatum
• Delphinium glaucescens
• Delphinium iliense
• Delphinium majus
• Delphinium nudicaule
• Delphinium pentagynum
• Delphinium scabriflorum
• Delphinium umbrosum
• Delphinium yunnanense
• Lippia javanica
• Lippia multiflora
• Tagetes minuta

Cross-Links

• PubChem: 6428431
• LOTUS: LTS0134726
• wikiData: Q105330347