A-90289 A
| Internal ID | 024d4372-2205-4740-b43a-31ec1e593f52 |
| 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-hydroxy-4-sulfooxyoxolan-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/C53H87N5O25S/c1-9-10-11-12-13-14-15-16-17-18-19-20-30(77-34(60)23-28(2)24-35(61)80-52-47(75-8)46(74-7)42(73-6)29(3)76-52)25-36(62)78-32-27-56(4)38(48(66)57(5)37(32)50(67)68)43(82-51-40(64)39(63)31(26-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-22-21-33(59)55-53(58)69/h21-22,28-32,37-47,49,51-52,63-65H,9-20,23-27,54H2,1-8H3,(H,67,68)(H,55,59,69)(H,70,71,72) |
| InChI Key | QEIIFQMHVIQJFR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H87N5O25S |
| Molecular Weight | 1226.30 g/mol |
| Exact Mass | 1225.54108445 g/mol |
| Topological Polar Surface Area (TPSA) | 412.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
| 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 | 99.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.58% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.56% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.83% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.46% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.17% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.52% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.11% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.98% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.99% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.67% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.44% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.29% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.08% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.82% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.47% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.32% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.70% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.02% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.98% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.63% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.38% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.33% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.91% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.64% | 95.00% |
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 | 102109017 |
| LOTUS | LTS0205991 |
| wikiData | Q75065399 |