2-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-[[2-(4,6,14-trimethylhexadeca-2,4-dienoylamino)acetyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-4-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
| Internal ID | 62960d41-8d11-48de-9817-6f43c463c5b7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | 2-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(4,6,14-trimethylhexadeca-2,4-dienoylamino)acetyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-4-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H73N4O23P/c1-5-22(2)11-9-7-6-8-10-12-23(3)17-24(4)13-14-29(52)46-19-31(54)47-32-36(58)34(56)27(20-50)69-43(32)72-73(65,66)71-40(42(62)63)26(68-44-39(61)37(59)35(57)28(21-51)70-44)18-25-33(55)38(60)41(67-25)49-16-15-30(53)48-45(49)64/h13-17,22-23,25-28,32-41,43-44,50-51,55-61H,5-12,18-21H2,1-4H3,(H,46,52)(H,47,54)(H,62,63)(H,65,66)(H,48,53,64) |
| InChI Key | PHPIZROJYXXSHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H73N4O23P |
| Molecular Weight | 1069.00 g/mol |
| Exact Mass | 1068.44032159 g/mol |
| Topological Polar Surface Area (TPSA) | 420.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of 2-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-[[2-(4,6,14-trimethylhexadeca-2,4-dienoylamino)acetyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-4-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bc96cf60-847e-11ee-99b9-b513aefcb4cf.jpg "2D Structure of 2-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-[[2-(4,6,14-trimethylhexadeca-2,4-dienoylamino)acetyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-4-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic 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 | 99.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.08% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.93% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.61% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.69% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.36% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.75% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.23% | 95.93% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.98% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.48% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.52% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.27% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.81% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.34% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.67% | 98.59% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.63% | 94.33% |
| CHEMBL2123 | P51582 | Pyrimidinergic receptor P2Y4 | 82.71% | 93.39% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.56% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.32% | 89.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.29% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.37% | 87.67% |
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 | 162975347 |
| LOTUS | LTS0088782 |
| wikiData | Q104194764 |