(9S,10R)-14,16,16-tribromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid

Details

• Internal ID: 6be0b657-654e-487e-a0df-3b33083ccb99
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (9S,10R)-14,16,16-tribromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
• InChI: InChI=1S/C16H19Br3O4/c17-12(11-15(18)19)7-6-9-14(21)13(20)8-4-2-1-3-5-10-16(22)23/h4,7-8,11,13-14,20-21H,3,5-6,9-10H2,(H,22,23)/t13-,14+/m0/s1
• InChI Key: LPFSGZGTAGPTBH-UONOGXRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉Br₃O₄
• Molecular Weight: 515.00 g/mol
• Exact Mass: 513.88130 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.80

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
CHEMBL221	P23219	Cyclooxygenase-1	95.06%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.05%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.62%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.53%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	84.51%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.83%	96.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.42%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.60%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.07%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.95%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162868375
• LOTUS: LTS0082526
• wikiData: Q105155151