(2S)-N-[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
| Internal ID | f002826a-9a1f-4e85-abc9-26c51d61d811 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-16-[(4-ethoxyphenyl)methyl]-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O |
| InChI | InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63) |
| InChI Key | VWXRQYYUEIYXCZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H67N11O12S2 |
| Molecular Weight | 994.20 g/mol |
| Exact Mass | 993.44120896 g/mol |
| Topological Polar Surface Area (TPSA) | 416.00 Ų |
| XlogP | -1.90 |
| RWJ22164 |
| RW22164 |
| BDBM86209 |
| DTXSID90861122 |
| BCP02053 |
| MFCD00672436 |
| AKOS015895131 |
| NCGC00387803-01 |
| SY301205 |
| CAS_90779-69-4 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (2S)-N-[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/3a46b280-8607-11ee-bc7f-a5c329257343.jpg "2D Structure of (2S)-N-[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2049 | P30559 | Oxytocin receptor |
11 nM |
Ki |
via Super-PRED
|
| CHEMBL1889 | P37288 | Vasopressin V1a receptor |
0.15 nM |
Ki |
via Super-PRED
|
| CHEMBL1921 | P47901 | Vasopressin V1b receptor |
44 nM |
Ki |
via Super-PRED
|
| CHEMBL1790 | P30518 | Vasopressin V2 receptor |
330 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.17% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.12% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.85% | 94.45% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.68% | 98.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.52% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.48% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.16% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.86% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.44% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 96.24% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.18% | 97.25% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 95.98% | 94.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.82% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.76% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.52% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.44% | 97.14% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 93.17% | 97.53% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.95% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.93% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.86% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.70% | 90.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.57% | 99.18% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.56% | 96.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.54% | 96.47% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.85% | 88.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.77% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.43% | 94.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.37% | 90.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.18% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.04% | 93.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.96% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.69% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.53% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.21% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.30% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.14% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.94% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.86% | 92.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.82% | 93.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.78% | 96.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.68% | 100.00% |
| CHEMBL1801 | P00747 | Plasminogen | 87.60% | 92.44% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.56% | 98.59% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 86.40% | 94.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.39% | 100.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 86.09% | 98.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.03% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.70% | 80.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.56% | 94.75% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.52% | 95.27% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.36% | 95.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 83.99% | 96.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.36% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.81% | 95.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.58% | 95.36% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.42% | 94.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.39% | 88.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21183636 |
| LOTUS | LTS0128644 |
| wikiData | Q105298330 |