[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(2Z,9Z)-octadeca-2,9-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
| Internal ID | 6b7a01a0-7389-4419-8317-dd20ed2277be |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Sulfoquinovosylmonoacylglycerols > Sulfoquinovosyl 1-monoacylglycerols |
| IUPAC Name | [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(2Z,9Z)-octadeca-2,9-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCC=CC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCC/C=C\C(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O |
| InChI | InChI=1S/C27H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-18-21(28)19-37-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35/h9-10,16-17,21-22,24-28,30-32H,2-8,11-15,18-20H2,1H3,(H,33,34,35)/b10-9-,17-16-/t21-,22-,24-,25+,26-,27+/m1/s1 |
| InChI Key | SLLUCXWUVLZIKL-QQWRIGHFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H48O11S |
| Molecular Weight | 580.70 g/mol |
| Exact Mass | 580.29173352 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(2Z,9Z)-octadeca-2,9-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3a956b80-8716-11ee-891e-bf63e4d85f29.jpg "2D Structure of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(2Z,9Z)-octadeca-2,9-dienoyl]oxypropoxy]oxan-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 | 97.00% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.94% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.93% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.73% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.68% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.47% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.92% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.65% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.70% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.13% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.31% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.98% | 96.38% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.81% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.04% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.85% | 89.63% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.63% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.77% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.58% | 97.36% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.09% | 82.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.80% | 91.81% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.80% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.51% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
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.
To see more specific details click the taxa you are interested in.
| Cibotium barometz |
| PubChem | 46882928 |
| LOTUS | LTS0084987 |
| wikiData | Q105255413 |