5-(5-Hydroxy-6-methylhepta-1,6-dien-2-yl)-2-methylcyclohex-2-en-1-one

Details

• Internal ID: ab3bce6b-260c-45c2-a721-4c11b032a79d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CCC(CC1=O)C(=C)CCC(C(=C)C)O
• SMILES (Isomeric): CC1=CCC(CC1=O)C(=C)CCC(C(=C)C)O
• InChI: InChI=1S/C15H22O2/c1-10(2)14(16)8-6-11(3)13-7-5-12(4)15(17)9-13/h5,13-14,16H,1,3,6-9H2,2,4H3
• InChI Key: SXAYUEJYPDHZBO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.30

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	96.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.14%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.64%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.23%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.23%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.16%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.04%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.71%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.02%	93.56%

Plants that contains it

• Mikania shushunensis

Cross-Links

• PubChem: 14191340
• LOTUS: LTS0114393
• wikiData: Q105263016