Oleuropeic acid

Details

• Internal ID: cb84971b-838b-41f5-8f0f-f5449faa70b8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylic acid
• SMILES (Canonical): CC(C)(C1CCC(=CC1)C(=O)O)O
• SMILES (Isomeric): CC(C)([C@H]1CCC(=CC1)C(=O)O)O
• InChI: InChI=1S/C10H16O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3,8,13H,4-6H2,1-2H3,(H,11,12)/t8-/m1/s1
• InChI Key: BFYWJELXORKNFO-MRVPVSSYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.20

Synonyms

• 5027-76-9
• CHEMBL4796626
• DTXSID20198271
• (4S)-4-(1-Hydroxy-1-methylethyl)-1-cyclohexene-1-carboxylic acid; (-)-Oleuropeic acid
• (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylic acid
• BDBM50553896
• AKOS040762985
• FS-9931

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	90.62%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.90%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.42%	93.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.57%	94.23%

Plants that contains it

• Abies chensiensis
• Eucalyptus cypellocarpa
• Olea europaea

Cross-Links

• PubChem: 188320
• LOTUS: LTS0142507
• wikiData: Q72497808