(2R,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one

Details

• Internal ID: c0b91e4e-8b2e-4629-96e3-630fc91fefae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
• SMILES (Canonical): CC1CC(C(CC1=O)C(=C)CCC=C(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@H](CC1=O)C(=C)CCC=C(C)C)O
• InChI: InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,12-13,15,17H,3,5,7-9H2,1-2,4H3/t12-,13-,15+/m1/s1
• InChI Key: QCVXGVVLXAANDD-NFAWXSAZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.91%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.69%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.01%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.26%	89.34%
CHEMBL1902	P62942	FK506-binding protein 1A	80.74%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.56%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 24862655
• LOTUS: LTS0072593
• wikiData: Q105218628