Sulfobacin B

Details

• Internal ID: e89e34e2-2320-45bd-a111-01386027a58c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanoylamino)hexadecane-1-sulfonic acid
• SMILES (Canonical): CC(C)CCCCCCCCCCCC(C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCC(C)C)O
• SMILES (Isomeric): CC(C)CCCCCCCCCCC[C@H]([C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCC(C)C)O
• InChI: InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1
• InChI Key: JICKJYGLSKDGIC-IOWSJCHKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₅NO₅S
• Molecular Weight: 575.90 g/mol
• Exact Mass: 575.45834535 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 11.30

Synonyms

• N-(13-methyl-tetradecanoyl)-capnine
• 2-[N-(13-methyl-tetradecanoyl)-3R-hydroxy-15-methylhexadecane]-1-sulfonic acid
• 170242-21-4
• SCHEMBL1377205
• DTXSID30434016
• CHEBI:187382
• LMSP01080067
• (2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanoylamino)hexadecane-1-sulfonic acid
• (2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanoylamino)hexadecane-1-sulonic acid

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	98.15%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	96.58%	85.31%
CHEMBL4040	P28482	MAP kinase ERK2	96.12%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.12%	97.29%
CHEMBL283	P08254	Matrix metalloproteinase 3	92.02%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.90%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	89.37%	95.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.97%	100.00%
CHEMBL1865	Q9UBN7	Histone deacetylase 6	88.96%	97.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.50%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.32%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.33%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.92%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	86.05%	89.63%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.72%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.06%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.91%	92.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.80%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.73%	95.89%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.38%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.66%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.93%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.23%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.21%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.00%	92.29%
CHEMBL3524	P56524	Histone deacetylase 4	81.61%	92.97%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.23%	95.93%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.82%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10008322
• LOTUS: LTS0129150
• wikiData: Q76414955