[(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
| Internal ID | b7236d60-4492-4466-8e2e-eb06600e54c2 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols > Sulfoquinovosyldiacylglycerols |
| IUPAC Name | [(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCC |
| InChI | InChI=1S/C39H74O12S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(40)48-29-32(50-35(41)28-26-24-22-20-17-14-12-10-8-6-4-2)30-49-39-38(44)37(43)36(42)33(51-39)31-52(45,46)47/h32-33,36-39,42-44H,3-31H2,1-2H3,(H,45,46,47)/t32-,33-,36-,37+,38-,39+/m1/s1 |
| InChI Key | GQKFRHKBEFDUTG-MRZVKHCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H74O12S |
| Molecular Weight | 767.10 g/mol |
| Exact Mass | 766.49009897 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 10.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d927efd0-843f-11ee-a1b4-5d87328fc7fe.jpg "2D Structure of [(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.37% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.82% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.80% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.56% | 95.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.03% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.20% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.48% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.23% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.29% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.11% | 93.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.16% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.24% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.17% | 82.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.82% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.97% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.24% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.51% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.20% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.79% | 94.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.33% | 97.36% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.86% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.56% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.40% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.06% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162860966 |
| LOTUS | LTS0120980 |
| wikiData | Q105015432 |