[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(6-methylheptanoyloxy)oxan-3-yl] 6-methylheptanoate
| Internal ID | 5a9e9d00-9e0e-4daf-9a80-dce89cc3b1ac |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(6-methylheptanoyloxy)oxan-3-yl] 6-methylheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H66O15/c1-23(2)14-8-11-17-29(42)49-33-27(20-39)48-37(53-38(22-40)36(46)32(45)28(52-38)21-47-26(7)41)35(51-31(44)19-13-10-16-25(5)6)34(33)50-30(43)18-12-9-15-24(3)4/h23-25,27-28,32-37,39-40,45-46H,8-22H2,1-7H3/t27-,28-,32-,33-,34+,35-,36+,37-,38+/m1/s1 |
| InChI Key | LSTSIOYSAFHODX-NFIZOZAMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H66O15 |
| Molecular Weight | 762.90 g/mol |
| Exact Mass | 762.44017139 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(6-methylheptanoyloxy)oxan-3-yl] 6-methylheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/289d1c70-8697-11ee-a823-277da3607bfe.jpg "2D Structure of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(6-methylheptanoyloxy)oxan-3-yl] 6-methylheptanoate")
| 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 | 98.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.33% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.86% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.08% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.88% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 90.88% | 82.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.37% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.26% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.83% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.68% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.49% | 97.25% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.51% | 92.32% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.07% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.06% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.54% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.37% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.18% | 96.61% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.85% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.76% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.09% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.78% | 97.29% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.67% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.27% | 97.21% |
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.
| There are no matching plants. |
| PubChem | 162917993 |
| LOTUS | LTS0084332 |
| wikiData | Q105156756 |