2-[(1R,2S,3S)-3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid

Details

• Internal ID: f25544bb-2aa3-440a-9b23-e5f22b16a6dc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives > Jasmonic acids
• IUPAC Name: 2-[(1R,2S,3S)-3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid
• SMILES (Canonical): CCC=CCC1C(CCC1O)CC(=O)O
• SMILES (Isomeric): CC/C=C/C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O
• InChI: InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+/t9-,10+,11+/m1/s1
• InChI Key: LYSGIJUGUGJIPS-QDVNPKLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.72%	96.61%
CHEMBL2664	P23526	Adenosylhomocysteinase	88.03%	86.67%
CHEMBL226	P30542	Adenosine A1 receptor	87.60%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.23%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.19%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.38%	99.17%

Plants that contains it

• Cucurbita pepo

Cross-Links

• PubChem: 86310507
• LOTUS: LTS0048119
• wikiData: Q105159525