2-[[3-(Acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfonylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
| Internal ID | 8e586505-0594-44e4-acfb-c163eaf5f2ec |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfonylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H63N7O13S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-64-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(46-39(32)55)23-25-65(5,62)63/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61) |
| InChI Key | HNJXEUPVUNYUNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H63N7O13S |
| Molecular Weight | 930.10 g/mol |
| Exact Mass | 929.42045626 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 2-[[3-(Acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfonylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9186daf0-868d-11ee-8aa8-9d947ca2ed63.jpg "2D Structure of 2-[[3-(Acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfonylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic 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 | 99.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.22% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.08% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.13% | 94.62% |
| CHEMBL268 | P43235 | Cathepsin K | 92.00% | 96.85% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.85% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.50% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.98% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.95% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.40% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.09% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 87.88% | 90.65% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.54% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.68% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.67% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.27% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.84% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.86% | 94.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.98% | 97.64% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 80.20% | 93.39% |
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 | 153274352 |
| LOTUS | LTS0065462 |
| wikiData | Q104168028 |