4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid

Details

• Internal ID: 1b93ec69-d7fb-4127-bffa-1bf440e93c78
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid
• InChI: InChI=1S/C15H26O3/c1-10(5-8-14(17)18)12-9-15(3,4)13(12)7-6-11(2)16/h11-13,16H,1,5-9H2,2-4H3,(H,17,18)/t11-,12-,13-/m0/s1
• InChI Key: RFRFRFCFKSGCHT-AVGNSLFASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 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
CHEMBL4040	P28482	MAP kinase ERK2	99.31%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.55%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.86%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.09%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.55%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.45%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.73%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	86.05%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.65%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.05%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.39%	93.56%

Plants that contains it

• Montanoa karwinskii

Cross-Links

• PubChem: 162982466
• LOTUS: LTS0135573
• wikiData: Q105235549