Epoxyoleic acid

Details

• Internal ID: ebf384c8-17b8-4c51-a375-1694397aaa3a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: 8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid
• SMILES (Canonical): CCCCCCCCC1C(O1)CCCCCCCC(=O)O
• SMILES (Isomeric): CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChI Key: IMYZYCNQZDBZBQ-SJORKVTESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₃
• Molecular Weight: 298.50 g/mol
• Exact Mass: 298.25079494 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 6.10

Synonyms

• 24560-98-3
• rac cis-9,10-Epoxystearic Acid
• Octadecanoic acid, 9,10-epoxy-, cis-
• 8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid
• Oxiraneoctanoic acid, 3-octyl-, cis-
• cis-9,10-Epoxyoctadecanoic acid
• cis-?9,?10-?Epoxystearic acid
• 9S,10R-epoxy-stearic acid
• V168Q47TLP
• 9,10-Epoxystearic acid, cis-
• 9S,10R-epoxy-octadecanoic acid
• 2-Oxiraneoctanoic acid, 3-octyl-, (2R,3S)-rel-
• cis-3-Octyloxirane octanoic acid
• cis-DL-9,10-Epoxystearic acid
• (+-)-cis-9,10-Epoxystearic acid
• CHEBI:82464
• BRN 0085932
• (2R,3S)-rel-3-Octyl-2-oxiraneoctanoic Acid
• Oxiraneoctanoic acid, 3-octyl-, (2R,3S)-rel-
• UNII-V168Q47TLP
• 5-18-06-00055 (Beilstein Handbook Reference)
• (9S,10R)-epoxystearic acid
• SCHEMBL2727903
• CHEMBL4788671
• cis-?9,10-?Epoxystearic acid
• DTXSID40179300
• (9S,10R)-epoxyoctadecanoic acid
• CHEBI:138262
• IMYZYCNQZDBZBQ-SJORKVTESA-N
• LMFA02000001
• AKOS040740749
• MS-24299
• 8-(3-Octyl-2-oxiranyl)octanoic acid, cis
• HY-129554
• CS-0106634
• (+/-)-CIS-9,10-EPOXYSTEARIC ACID
• F82484
• J-015568

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.44%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.27%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	87.93%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	87.11%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	86.53%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	83.92%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.82%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.35%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.90%	97.29%

Plants that contains it

• Shorea robusta

Cross-Links

• PubChem: 119250
• LOTUS: LTS0043607
• wikiData: Q83049812