[(2S,3R,4E,8E)-3-hydroxy-2-[methyl(octadecanoyl)amino]octadeca-4,8-dienyl] hydrogen sulate
| Internal ID | 392824d1-9592-46ee-b64d-3b625cec70ab |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | [(2S,3R,4E,8E)-3-hydroxy-2-[methyl(octadecanoyl)amino]octadeca-4,8-dienyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H71NO6S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38(3)35(34-44-45(41,42)43)36(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h22,24,30,32,35-36,39H,4-21,23,25-29,31,33-34H2,1-3H3,(H,41,42,43)/b24-22+,32-30+/t35-,36+/m0/s1 |
| InChI Key | RIMXVCHDYMWUNB-INWNUWMJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H71NO6S |
| Molecular Weight | 658.00 g/mol |
| Exact Mass | 657.50021016 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 12.80 |
| (2S,3R,4E,8E)-3-Hydroxy-2-[methyl(stearoyl)amino]-4,8-octadecadien-1-yl hydrogen sulfate |
| [(2S,3R,4E,8E)-3-hydroxy-2-[methyl(octadecanoyl)amino]octadeca-4,8-dienyl] hydrogen sulate |
![2D Structure of [(2S,3R,4E,8E)-3-hydroxy-2-[methyl(octadecanoyl)amino]octadeca-4,8-dienyl] hydrogen sulate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r4e8e-3-hydroxy-2-methyloctadecanoylaminooctadeca-48-dienyl-hydrogen-sulate.jpg "2D Structure of [(2S,3R,4E,8E)-3-hydroxy-2-[methyl(octadecanoyl)amino]octadeca-4,8-dienyl] hydrogen sulate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.64% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.94% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.48% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.07% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.07% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 91.03% | 82.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.30% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.48% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.05% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.41% | 98.75% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.00% | 86.67% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.90% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.59% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.59% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.06% | 85.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.45% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.91% | 97.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.74% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.45% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.72% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.37% | 95.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.30% | 96.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.14% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.52% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.02% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10722992 |
| LOTUS | LTS0190268 |
| wikiData | Q105236987 |