CID 102362828

Details

• Internal ID: 2e1cfa84-c19b-4535-9795-dd3e74b81159
• Taxonomy: Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids
• IUPAC Name: (2R,3R,5R)-3,5-dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid
• SMILES (Canonical): CC(C)CCCCCCCCCCC(C(=O)NC(CS(=O)(=O)O)C(CC(CCCCCCCCCC(C)C)O)O)O
• SMILES (Isomeric): CC(C)CCCCCCCCCC[C@H](C(=O)N[C@@H](CS(=O)(=O)O)[C@@H](C[C@@H](CCCCCCCCCC(C)C)O)O)O
• InChI: InChI=1S/C32H65NO7S/c1-26(2)20-16-12-8-5-6-11-15-19-23-30(35)32(37)33-29(25-41(38,39)40)31(36)24-28(34)22-18-14-10-7-9-13-17-21-27(3)4/h26-31,34-36H,5-25H2,1-4H3,(H,33,37)(H,38,39,40)/t28-,29+,30-,31-/m1/s1
• InChI Key: HUKGASICJQZLFQ-YXOGWZJSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₅NO₇S
• Molecular Weight: 607.90 g/mol
• Exact Mass: 607.44817459 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 9.20

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	98.58%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.61%	83.82%
CHEMBL2179	P04062	Beta-glucocerebrosidase	96.65%	85.31%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.10%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.32%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.64%	97.29%
CHEMBL283	P08254	Matrix metalloproteinase 3	91.70%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.68%	92.86%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.52%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.35%	94.66%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.04%	96.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.67%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.60%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.39%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.07%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.82%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.64%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.26%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.10%	94.73%
CHEMBL4073	P09237	Matrix metalloproteinase 7	84.89%	97.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.60%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.24%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.91%	92.88%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.79%	96.90%
CHEMBL3869	P50281	Matrix metalloproteinase 14	83.30%	93.10%
CHEMBL1865	Q9UBN7	Histone deacetylase 6	82.82%	97.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.29%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	82.06%	98.59%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.90%	95.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.71%	92.29%
CHEMBL3018	Q9Y5Y6	Matriptase	80.17%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102362828
• LOTUS: LTS0093477
• wikiData: Q105033824