(2R,3S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
| Internal ID | 34b59fce-abf7-4cd3-8c67-c2743c6985b1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2R,3S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33-,34-,35-,36-,37-,38+/m0/s1 |
| InChI Key | QOCMZEOVWQAOFT-XMUJLFQFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H64N8O8 |
| Molecular Weight | 845.00 g/mol |
| Exact Mass | 844.48471103 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (2R,3S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/58e64280-859c-11ee-972a-a9db68a9d56f.jpg "2D Structure of (2R,3S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-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 | 99.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.35% | 88.42% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.71% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.13% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.97% | 83.82% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.91% | 96.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.52% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.83% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.85% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.12% | 90.17% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.72% | 98.57% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.29% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.12% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.55% | 94.75% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 87.01% | 90.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.00% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.96% | 98.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.85% | 92.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.73% | 95.93% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.85% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.83% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.73% | 93.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.58% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.83% | 96.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.65% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.79% | 97.50% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.51% | 87.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.57% | 90.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.47% | 80.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.44% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.36% | 98.75% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.19% | 98.24% |
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 | 73946192 |
| LOTUS | LTS0081256 |
| wikiData | Q104203246 |