N-[1-[[1-[[(3R)-1-[[5-amino-1-[[2-[[3-hydroxy-1-[[(E)-1-[[(3R)-3-methyl-1-[[(2Z)-9-(2-methylpropyl)-5,8,11-trioxo-6-propan-2-yl-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[2-[[2-[2-[[1-[(Z)-2-[2-(dimethylamino)propanoylamino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]pentanediamide
| Internal ID | e59e6da0-0191-449f-80c8-fce17072d752 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[1-[[1-[[(3R)-1-[[5-amino-1-[[2-[[3-hydroxy-1-[[(E)-1-[[(3R)-3-methyl-1-[[(2Z)-9-(2-methylpropyl)-5,8,11-trioxo-6-propan-2-yl-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[2-[[2-[2-[[1-[(Z)-2-[2-(dimethylamino)propanoylamino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]pentanediamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NC(=CC)C(=O)NC(C(C)CC)C(=O)NC1CSC=CNC(=O)C(NC(=O)C(NC1=O)CC(C)C)C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(=CC)NC(=O)C(C)N(C)C |
| SMILES (Isomeric) | CC[C@@H](C)C(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)N/C(=C/C)/C(=O)NC([C@H](C)CC)C(=O)NC1CS/C=C\NC(=O)C(NC(=O)C(NC1=O)CC(C)C)C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)/C(=C/C)/NC(=O)C(C)N(C)C |
| InChI | InChI=1S/C86H137N21O21S/c1-20-47(13)68(85(127)100-60-42-129-37-35-89-81(123)65(44(7)8)102-76(118)57(38-43(5)6)98-79(60)121)104-74(116)53(22-3)94-78(120)59(41-108)93-64(111)40-90-73(115)55(31-33-62(87)109)97-84(126)69(48(14)21-2)105-83(125)67(46(11)12)103-77(119)58(39-52-28-25-24-26-29-52)99-75(117)56(32-34-63(88)110)96-70(112)49(15)92-82(124)66(45(9)10)101-71(113)50(16)91-80(122)61-30-27-36-107(61)86(128)54(23-4)95-72(114)51(17)106(18)19/h22-26,28-29,35,37,43-51,55-61,65-69,108H,20-21,27,30-34,36,38-42H2,1-19H3,(H2,87,109)(H2,88,110)(H,89,123)(H,90,115)(H,91,122)(H,92,124)(H,93,111)(H,94,120)(H,95,114)(H,96,112)(H,97,126)(H,98,121)(H,99,117)(H,100,127)(H,101,113)(H,102,118)(H,103,119)(H,104,116)(H,105,125)/b37-35-,53-22+,54-23-/t47-,48-,49?,50?,51?,55?,56?,57?,58?,59?,60?,61?,65?,66?,67?,68?,69?/m1/s1 |
| InChI Key | OIQYGWMODDNMOB-PTYYYPKJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C86H137N21O21S |
| Molecular Weight | 1833.20 g/mol |
| Exact Mass | 1832.00186164 g/mol |
| Topological Polar Surface Area (TPSA) | 650.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[(3R)-1-[[5-amino-1-[[2-[[3-hydroxy-1-[[(E)-1-[[(3R)-3-methyl-1-[[(2Z)-9-(2-methylpropyl)-5,8,11-trioxo-6-propan-2-yl-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[2-[[2-[2-[[1-[(Z)-2-[2-(dimethylamino)propanoylamino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/ca4cef60-876f-11ee-a5c7-93a3a6ea8792.jpg "2D Structure of N-[1-[[1-[[(3R)-1-[[5-amino-1-[[2-[[3-hydroxy-1-[[(E)-1-[[(3R)-3-methyl-1-[[(2Z)-9-(2-methylpropyl)-5,8,11-trioxo-6-propan-2-yl-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[2-[[2-[2-[[1-[(Z)-2-[2-(dimethylamino)propanoylamino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]pentanediamide")
| 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 | 99.99% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.84% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.69% | 89.63% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.61% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.13% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.98% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.81% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.02% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.48% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.37% | 93.67% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.05% | 88.42% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.02% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.79% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.35% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.26% | 97.14% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.69% | 98.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.52% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.37% | 82.69% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.35% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.91% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.72% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.95% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 91.99% | 96.85% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.57% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.40% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.28% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.18% | 93.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.89% | 96.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.26% | 82.38% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.15% | 95.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.11% | 89.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.86% | 90.20% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.83% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.41% | 99.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.30% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.19% | 90.71% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.97% | 96.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.56% | 93.03% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 87.52% | 98.94% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.46% | 96.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.88% | 96.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.85% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.22% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.72% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.96% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.72% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.43% | 95.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.33% | 91.81% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.29% | 96.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.80% | 98.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.37% | 96.25% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.23% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.19% | 99.18% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 82.19% | 95.20% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.30% | 98.75% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.94% | 93.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.18% | 96.37% |
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 | 145720583 |
| LOTUS | LTS0231146 |
| wikiData | Q105192688 |