N-[2-[[2-[[1-[[1-[[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]dec-4-enamide
| Internal ID | c93fe753-c797-449f-a9d9-201b47b0a922 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | N-[2-[[2-[[1-[[1-[[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]dec-4-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H69N7O8/c1-10-12-13-14-15-16-17-18-30(47)39-21-31(48)40-22-32(49)43-29(20-26(5)6)35(51)45-38(8,9)37(53)41-23-33(50)44-34(27(7)11-2)36(52)42-28(24-46)19-25(3)4/h15-16,25-29,34,46H,10-14,17-24H2,1-9H3,(H,39,47)(H,40,48)(H,41,53)(H,42,52)(H,43,49)(H,44,50)(H,45,51) |
| InChI Key | BJULECFFERYMOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H69N7O8 |
| Molecular Weight | 752.00 g/mol |
| Exact Mass | 751.52076218 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of N-[2-[[2-[[1-[[1-[[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]dec-4-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/04a63260-8621-11ee-a4c2-8da3e59815b9.jpg "2D Structure of N-[2-[[2-[[1-[[1-[[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]dec-4-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9054 | 90.54% |
| Caco-2 | - | 0.8543 | 85.43% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6649 | 66.49% |
| OATP2B1 inhibitior | + | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.8159 | 81.59% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8792 | 87.92% |
| P-glycoprotein inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein substrate | + | 0.7841 | 78.41% |
| CYP3A4 substrate | + | 0.6492 | 64.92% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8840 | 88.40% |
| CYP2C19 inhibition | - | 0.8406 | 84.06% |
| CYP2D6 inhibition | - | 0.8752 | 87.52% |
| CYP1A2 inhibition | - | 0.9021 | 90.21% |
| CYP2C8 inhibition | - | 0.5996 | 59.96% |
| CYP inhibitory promiscuity | - | 0.9429 | 94.29% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6590 | 65.90% |
| Eye corrosion | - | 0.9551 | 95.51% |
| Eye irritation | - | 0.9052 | 90.52% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5157 | 51.57% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5275 | 52.75% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6120 | 61.20% |
| Acute Oral Toxicity (c) | III | 0.6475 | 64.75% |
| Estrogen receptor binding | + | 0.7852 | 78.52% |
| Androgen receptor binding | + | 0.6255 | 62.55% |
| Thyroid receptor binding | + | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.5977 | 59.77% |
| Aromatase binding | + | 0.6561 | 65.61% |
| PPAR gamma | + | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6973 | 69.73% |
| Fish aquatic toxicity | + | 0.8360 | 83.60% |
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 | 99.86% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.83% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.46% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.44% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.24% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.92% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.70% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.48% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.38% | 92.08% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 94.83% | 86.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.76% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.82% | 99.35% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 92.53% | 98.94% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.35% | 95.71% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.93% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.78% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.78% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.73% | 98.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.19% | 97.23% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 89.74% | 85.40% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.74% | 89.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.56% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.84% | 89.34% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.44% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.91% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.75% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.19% | 96.90% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.78% | 91.81% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 86.61% | 94.05% |
| CHEMBL3468 | P55210 | Caspase-7 | 86.58% | 95.68% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.57% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.48% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.74% | 98.33% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.53% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 84.84% | 97.78% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.49% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.33% | 94.33% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 84.33% | 93.85% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.17% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.09% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.33% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.13% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.54% | 97.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.42% | 97.06% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.18% | 94.73% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.02% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.73% | 97.79% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 81.47% | 98.89% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.62% | 92.26% |
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 | 197444 |
| LOTUS | LTS0041984 |
| wikiData | Q103816799 |