N-[1-[[1-[[1-[[5-amino-1-[[2-[[3-hydroxy-1-[[1-[[3-methyl-1-[[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-[2-[2-(dimethylamino)propanoylamino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]pentanediamide
| Internal ID | c1c11beb-ae5d-4fc9-b423-716d94f78d0f |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[1-[[1-[[1-[[5-amino-1-[[2-[[3-hydroxy-1-[[1-[[3-methyl-1-[[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-[2-[2-(dimethylamino)propanoylamino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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) |
| InChI Key | OIQYGWMODDNMOB-UHFFFAOYSA-N |
| Popularity | 0 references 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 |
| Atomic LogP (AlogP) | -3.37 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 48 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[[5-amino-1-[[2-[[3-hydroxy-1-[[1-[[3-methyl-1-[[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-[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/b31dffa0-8553-11ee-a536-5dddc93b9fcf.jpg "2D Structure of N-[1-[[1-[[1-[[5-amino-1-[[2-[[3-hydroxy-1-[[1-[[3-methyl-1-[[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-[2-[2-(dimethylamino)propanoylamino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9080 | 90.80% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5464 | 54.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8185 | 81.85% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9774 | 97.74% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8706 | 87.06% |
| CYP3A4 substrate | + | 0.7550 | 75.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8203 | 82.03% |
| CYP3A4 inhibition | - | 0.7610 | 76.10% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.8470 | 84.70% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | + | 0.8061 | 80.61% |
| CYP inhibitory promiscuity | - | 0.9644 | 96.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6009 | 60.09% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7171 | 71.71% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5010 | 50.10% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7645 | 76.45% |
| Acute Oral Toxicity (c) | III | 0.5718 | 57.18% |
| Estrogen receptor binding | + | 0.5362 | 53.62% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | + | 0.7546 | 75.46% |
| Glucocorticoid receptor binding | + | 0.8257 | 82.57% |
| Aromatase binding | + | 0.7913 | 79.13% |
| PPAR gamma | + | 0.7901 | 79.01% |
| Honey bee toxicity | - | 0.6549 | 65.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8137 | 81.37% |
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 | 162814501 |
| LOTUS | LTS0108165 |
| wikiData | Q104193405 |