4-Hydroxy-2-(hydroxymethyl)-5-(2-hydroxy-6-methylhept-5-en-2-yl)cyclohex-2-en-1-one

Details

• Internal ID: dd7ef930-3fdf-417d-9ce2-c5b3d4e59a0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-hydroxy-2-(hydroxymethyl)-5-(2-hydroxy-6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
• SMILES (Canonical): CC(=CCCC(C)(C1CC(=O)C(=CC1O)CO)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C1CC(=O)C(=CC1O)CO)O)C
• InChI: InChI=1S/C15H24O4/c1-10(2)5-4-6-15(3,19)12-8-13(17)11(9-16)7-14(12)18/h5,7,12,14,16,18-19H,4,6,8-9H2,1-3H3
• InChI Key: VVFRCGYFPGXPDJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.80

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	95.67%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.21%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.11%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.59%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.31%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.59%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.69%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.57%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.83%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.72%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.63%	94.73%

Plants that contains it

• Anthemis maritima
• Beta vulgaris
• Celosia argentea

Cross-Links

• PubChem: 163023091
• LOTUS: LTS0128002
• wikiData: Q105206565