2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradecanoyloxy]-1-methyl-3-oxo-1,4-diazepane-5-carboxylic acid
| Internal ID | bd5f1a03-8032-4b6b-aad4-9294fa819098 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradecanoyloxy]-1-methyl-3-oxo-1,4-diazepane-5-carboxylic acid |
| SMILES (Canonical) | CCCCCCCCCCCC(CC(=O)OC1CN(C(C(=O)NC1C(=O)O)C(C2C(CC(O2)N3C=CC(=O)NC3=O)O)OC4CC(C(O4)CN)O)C)OC(=O)CC(C)CC(=O)OC5C(C(C(C(O5)CC)OC)OC(=O)CCC(=O)O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCC(CC(=O)OC1CN(C(C(=O)NC1C(=O)O)C(C2C(CC(O2)N3C=CC(=O)NC3=O)O)OC4CC(C(O4)CN)O)C)OC(=O)CC(C)CC(=O)OC5C(C(C(C(O5)CC)OC)OC(=O)CCC(=O)O)OC |
| InChI | InChI=1S/C54H85N5O23/c1-7-9-10-11-12-13-14-15-16-17-30(75-40(66)22-29(3)23-41(67)81-53-50(74-6)49(47(73-5)33(8-2)78-53)80-39(65)19-18-38(63)64)24-42(68)76-35-28-58(4)45(51(69)57-44(35)52(70)71)48(82-43-26-31(60)34(27-55)77-43)46-32(61)25-37(79-46)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,7-19,22-28,55H2,1-6H3,(H,57,69)(H,63,64)(H,70,71)(H,56,62,72) |
| InChI Key | YPACAOKDQABXNJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H85N5O23 |
| Molecular Weight | 1172.30 g/mol |
| Exact Mass | 1171.56353398 g/mol |
| Topological Polar Surface Area (TPSA) | 383.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of 2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradecanoyloxy]-1-methyl-3-oxo-1,4-diazepane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/27c2be60-8693-11ee-b715-5f0e30fbbb41.jpg "2D Structure of 2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradecanoyloxy]-1-methyl-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.89% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.73% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.11% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.48% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.42% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.15% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.63% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.71% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.98% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.71% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.10% | 91.11% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 90.44% | 91.83% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.23% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.16% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.53% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.24% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.99% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.71% | 94.08% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.65% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.39% | 83.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 84.19% | 85.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.13% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.91% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.54% | 96.47% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.43% | 94.66% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.13% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.13% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.01% | 97.79% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.99% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.53% | 92.08% |
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.
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| There are no matching plants. |
| PubChem | 10011550 |
| LOTUS | LTS0125368 |
| wikiData | Q104201929 |