(-)-8-Hydroxyjasmonic acid

Details

• Internal ID: a71a165f-f8ea-4011-a753-01011657a1a2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives > Jasmonic acids
• IUPAC Name: 2-[(1R,2S)-2-[(Z)-1-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid
• SMILES (Canonical): CCC=CC(C1C(CCC1=O)CC(=O)O)O
• SMILES (Isomeric): CC/C=C\C([C@@H]1[C@H](CCC1=O)CC(=O)O)O
• InChI: InChI=1S/C12H18O4/c1-2-3-4-9(13)12-8(7-11(15)16)5-6-10(12)14/h3-4,8-9,12-13H,2,5-7H2,1H3,(H,15,16)/b4-3-/t8-,9?,12+/m1/s1
• InChI Key: IQGLAWZCMQYBPA-DMCHNEJWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.00

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	96.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.00%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.35%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.09%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.26%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.09%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.69%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	80.16%	92.50%

Plants that contains it

• Helminthostachys zeylanica

Cross-Links

• PubChem: 9964579
• LOTUS: LTS0123837
• wikiData: Q105154819