10-Hydroxy-6,10-dimethylundeca-5,8-dien-2-one

Details

• Internal ID: 9ed55c07-ff6e-458d-92bc-3b85344ebbd0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 10-hydroxy-6,10-dimethylundeca-5,8-dien-2-one
• SMILES (Canonical): CC(=O)CCC=C(C)CC=CC(C)(C)O
• SMILES (Isomeric): CC(=O)CCC=C(C)CC=CC(C)(C)O
• InChI: InChI=1S/C13H22O2/c1-11(7-5-9-12(2)14)8-6-10-13(3,4)15/h6-7,10,15H,5,8-9H2,1-4H3
• InChI Key: KBCMISIPASRHGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10

Synonyms

• 65017-84-7
• DTXSID40793969

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
CHEMBL3060	Q9Y345	Glycine transporter 2	87.68%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.47%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.23%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.83%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.55%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.37%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.97%	91.11%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 71371013
• LOTUS: LTS0148533
• wikiData: Q82763484