[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-[(2R)-2-methylbutanoyl]oxy-5-(3-methylbutanoyloxy)-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate
| Internal ID | 7454dfe3-7055-4b7d-91f4-4e739cdaaea8 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-[(2R)-2-methylbutanoyl]oxy-5-(3-methylbutanoyloxy)-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H56O15/c1-8-11-12-13-23(36)44-27-26(45-24(37)14-18(4)5)22(16-42-30(40)19(6)9-2)43-32(28(27)46-31(41)20(7)10-3)48-33(17-35)29(39)25(38)21(15-34)47-33/h18-22,25-29,32,34-35,38-39H,8-17H2,1-7H3/t19-,20-,21-,22-,25-,26-,27+,28-,29+,32-,33+/m1/s1 |
| InChI Key | MREAITWKZWILOF-YZSCSSJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O15 |
| Molecular Weight | 692.80 g/mol |
| Exact Mass | 692.36192108 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-[(2R)-2-methylbutanoyl]oxy-5-(3-methylbutanoyloxy)-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8ecdc400-8556-11ee-be77-6d214bfd0616.jpg "2D Structure of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-[(2R)-2-methylbutanoyl]oxy-5-(3-methylbutanoyloxy)-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate")
| 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 | 98.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.76% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.34% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.58% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.54% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.48% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.28% | 96.61% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 93.35% | 82.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.97% | 89.63% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.88% | 95.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.38% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.74% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.69% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.84% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.22% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.44% | 83.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.07% | 93.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.07% | 92.32% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.78% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.35% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.29% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.17% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.47% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.36% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.36% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.73% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.68% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162853634 |
| LOTUS | LTS0117227 |
| wikiData | Q104667510 |