[5-Acetyloxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate
| Internal ID | dd002c4c-6a41-4351-aabb-2e90529b53bc |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [5-acetyloxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H86O22/c1-7-9-10-11-12-15-18-22-30(23-19-16-13-14-17-21-26(3)51)66-48-43(39(59)36(56)31(24-50)67-48)70-49-45(71-47-41(61)38(58)35(55)28(5)64-47)44(69-33(53)20-8-2)42(65-29(6)52)32(68-49)25-62-46-40(60)37(57)34(54)27(4)63-46/h27-28,30-32,34-50,54-61H,7-25H2,1-6H3 |
| InChI Key | XTQWRNIJLVUYJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H86O22 |
| Molecular Weight | 1027.20 g/mol |
| Exact Mass | 1026.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 326.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/73fbfe80-879c-11ee-aec9-73c9fbbd4865.jpg "2D Structure of [5-Acetyloxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.03% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.07% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.56% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.59% | 85.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.54% | 97.36% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.50% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.31% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.92% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.47% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.88% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.79% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.55% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.65% | 82.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.44% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.08% | 98.03% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.93% | 83.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.74% | 94.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.24% | 94.80% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.22% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.66% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.73% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.81% | 92.32% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.60% | 90.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.00% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.92% | 93.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.11% | 96.90% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.00% | 91.81% |
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 | 73837302 |
| LOTUS | LTS0221904 |
| wikiData | Q105341786 |