methyl (2S,5S,11S,14S)-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate
| Internal ID | 13f78943-eac6-4719-bffd-b5cf935932a7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | methyl (2S,5S,11S,14S)-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate |
| SMILES (Canonical) | CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO |
| InChI | InChI=1S/C43H53N9O12/c1-22(2)35-40(60)44-19-34(56)46-30(21-53)38(58)48-29(43(63)64-3)18-24-20-52(31-8-5-4-7-26(24)31)36(41(61)49-35)50-37(57)28(17-23-10-12-25(54)13-11-23)47-39(59)32-9-6-16-51(32)42(62)27-14-15-33(55)45-27/h4-5,7-8,10-13,20,22,27-30,32,35-36,53-54H,6,9,14-19,21H2,1-3H3,(H,44,60)(H,45,55)(H,46,56)(H,47,59)(H,48,58)(H,49,61)(H,50,57)/t27-,28-,29-,30-,32-,35-,36-/m0/s1 |
| InChI Key | BARYJIKIMHXXOI-DTBGJIRJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H53N9O12 |
| Molecular Weight | 887.90 g/mol |
| Exact Mass | 887.38136816 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of methyl (2S,5S,11S,14S)-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c48a2cd0-863c-11ee-8bb0-25a5d8aebed3.jpg "2D Structure of methyl (2S,5S,11S,14S)-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate")
| 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% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.29% | 90.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.74% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.09% | 93.99% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.56% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 97.22% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.95% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.66% | 92.97% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.38% | 96.61% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.82% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.75% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.00% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.62% | 94.66% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.61% | 98.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.33% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.28% | 95.83% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 89.13% | 96.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.67% | 95.38% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.20% | 89.67% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 88.09% | 99.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.08% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.60% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.37% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.23% | 99.17% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 85.03% | 90.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.65% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.86% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.99% | 85.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.86% | 92.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.84% | 98.59% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.52% | 95.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.44% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 94.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.49% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.28% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.07% | 99.35% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.01% | 96.39% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.99% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
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.
| Celosia argentea |
| PubChem | 163188956 |
| LOTUS | LTS0053354 |
| wikiData | Q104922381 |