(2S)-5-(diaminomethylideneamino)-2-[[(3S,6S,9S,12S,15R)-3-(1H-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
| Internal ID | f89af3ab-c72c-42da-94ef-609ecaa94e14 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[[(3S,6S,9S,12S,15R)-3-(1H-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CNC3=CC=CC=C32)CC(C)C)C)CC(C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC2=CNC3=CC=CC=C32)CC(C)C)C)CC(C)C |
| InChI | InChI=1S/C40H63N11O8/c1-22(2)18-31-37(56)51(6)32(19-23(3)4)36(55)47-30(20-25-21-45-27-13-8-7-12-26(25)27)34(53)43-16-10-9-14-28(35(54)46-24(5)33(52)48-31)49-40(59)50-29(38(57)58)15-11-17-44-39(41)42/h7-8,12-13,21-24,28-32,45H,9-11,14-20H2,1-6H3,(H,43,53)(H,46,54)(H,47,55)(H,48,52)(H,57,58)(H4,41,42,44)(H2,49,50,59)/t24-,28+,29-,30-,31-,32-/m0/s1 |
| InChI Key | GDVYIWRRGZQQKO-JYPBLFKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H63N11O8 |
| Molecular Weight | 826.00 g/mol |
| Exact Mass | 825.48610801 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (2S)-5-(diaminomethylideneamino)-2-[[(3S,6S,9S,12S,15R)-3-(1H-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/643198c0-8649-11ee-8765-ef50023b2f99.jpg "2D Structure of (2S)-5-(diaminomethylideneamino)-2-[[(3S,6S,9S,12S,15R)-3-(1H-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic 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 | 99.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.12% | 96.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 98.71% | 88.42% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.92% | 83.82% |
| CHEMBL204 | P00734 | Thrombin | 95.51% | 96.01% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.56% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.33% | 90.08% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 93.64% | 99.52% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.20% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.77% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.33% | 97.64% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.26% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.21% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.17% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.06% | 100.00% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 89.81% | 97.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.58% | 88.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.89% | 96.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 86.85% | 98.24% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.69% | 98.57% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.43% | 93.10% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.11% | 93.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.45% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.91% | 90.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.68% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.57% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.49% | 94.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.81% | 91.81% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.81% | 80.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.39% | 83.10% |
| CHEMBL5028 | O14672 | ADAM10 | 83.21% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.83% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.60% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.42% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.27% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.83% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.69% | 95.93% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.11% | 89.62% |
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 | 163190902 |
| LOTUS | LTS0182760 |
| wikiData | Q105006985 |