2-[[5-(Aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylic acid
| Internal ID | 6c75df89-8df2-4fc0-aaf6-0608f6924c0e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H87N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-30(75-34(60)23-28(2)24-35(61)78-52-47(73-8)46(72-7)43(71-6)29(3)74-52)25-36(62)76-32-27-56(4)38(48(67)57(5)37(32)50(68)69)44(80-51-42(66)39(63)31(26-54)77-51)45-40(64)41(65)49(79-45)58-22-21-33(59)55-53(58)70/h21-22,28-32,37-47,49,51-52,63-66H,9-20,23-27,54H2,1-8H3,(H,68,69)(H,55,59,70) |
| InChI Key | JOXMICZHYUYJJD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H87N5O22 |
| Molecular Weight | 1146.30 g/mol |
| Exact Mass | 1145.58426942 g/mol |
| Topological Polar Surface Area (TPSA) | 361.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of 2-[[5-(Aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/341e8c50-8618-11ee-b050-13f2842a9e29.jpg "2D Structure of 2-[[5-(Aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.56% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.68% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.48% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.23% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.90% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.84% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.21% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.95% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.68% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.72% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.81% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.35% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.67% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.14% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.35% | 97.21% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.34% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.28% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.88% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.82% | 83.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.58% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.50% | 96.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.41% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
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 | 9854994 |
| LOTUS | LTS0074180 |
| wikiData | Q104169742 |