16-[6-(Acetyloxymethyl)-3,4-dihydroxy-5-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxyhexadecanoic acid
| Internal ID | e84b43b7-86cb-4f01-ac97-6789ad8ddd0b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 16-[6-(acetyloxymethyl)-3,4-dihydroxy-5-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxyhexadecanoic acid |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OCCCCCCCCCCCCCCC(C(=O)O)O)O)O)OC2C(C(C(C(O2)CO)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OCCCCCCCCCCCCCCC(C(=O)O)O)O)O)OC2C(C(C(C(O2)CO)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C36H60O18/c1-21(38)48-20-27-30(54-36-33(51-24(4)41)32(50-23(3)40)31(49-22(2)39)26(19-37)52-36)28(43)29(44)35(53-27)47-18-16-14-12-10-8-6-5-7-9-11-13-15-17-25(42)34(45)46/h25-33,35-37,42-44H,5-20H2,1-4H3,(H,45,46) |
| InChI Key | UPLXITMQPCGLAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O18 |
| Molecular Weight | 780.80 g/mol |
| Exact Mass | 780.37796506 g/mol |
| Topological Polar Surface Area (TPSA) | 260.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 16-[6-(Acetyloxymethyl)-3,4-dihydroxy-5-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxyhexadecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ebbc0ea0-849e-11ee-867f-4d448b93df7b.jpg "2D Structure of 16-[6-(Acetyloxymethyl)-3,4-dihydroxy-5-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxyhexadecanoic 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 | 98.23% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.75% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.71% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.18% | 92.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.51% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.81% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.20% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.25% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.33% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.29% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.28% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.84% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.14% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.80% | 86.92% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.50% | 83.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.25% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.10% | 94.08% |
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 | 162927023 |
| LOTUS | LTS0079389 |
| wikiData | Q104198612 |