Ficiolide J

Details

• Internal ID: 935aea06-f069-4875-982c-b7785ccc5fec
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid
• SMILES (Canonical): CC(CCC(C=CC(=O)OC(C)CC(=O)O)O)O
• SMILES (Isomeric): C[C@H](CC[C@@H](C=CC(=O)OC(C)CC(=O)O)O)O
• InChI: InChI=1S/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/t8-,9?,10+/m1/s1
• InChI Key: WWSAOJSGUCQGDH-FIBVVXLUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₆
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.10

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	96.30%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.67%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	95.39%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.70%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.69%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.32%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.86%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.06%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.68%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.36%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.01%	89.34%
CHEMBL3776	Q14790	Caspase-8	81.17%	97.06%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.40%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586895
• LOTUS: LTS0080748
• wikiData: Q77517010