(E)-N-[2-[[2-[[(2S)-1-[[(2S)-1-[(2-aminoacetyl)-(2-aminobutanoyl)amino]-4-methyl-1-oxopentan-2-yl]-(1-hydroxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]dec-4-enamide
| Internal ID | 4246a362-7b32-4d94-a252-a0ff8f8741a5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (E)-N-[2-[[2-[[(2S)-1-[[(2S)-1-[(2-aminoacetyl)-(2-aminobutanoyl)amino]-4-methyl-1-oxopentan-2-yl]-(1-hydroxy-4-methylpentan-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/c1-9-11-12-13-14-15-16-17-32(47)41-22-33(48)42-23-34(49)43-30(19-26(5)6)37(52)44(28(24-46)18-25(3)4)31(20-27(7)8)38(53)45(35(50)21-39)36(51)29(40)10-2/h14-15,25-31,46H,9-13,16-24,39-40H2,1-8H3,(H,41,47)(H,42,48)(H,43,49)/b15-14+/t28?,29?,30-,31-/m0/s1 |
| InChI Key | FZTHWZQMFXWWRP-UIWIRWKRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H69N7O8 |
| Molecular Weight | 752.00 g/mol |
| Exact Mass | 751.52076218 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 26 |
| (E)-N-[2-[[2-[[(2S)-1-[[(2S)-1-[(2-aminoacetyl)-(2-aminobutanoyl)amino]-4-methyl-1-oxopentan-2-yl]-(1-hydroxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]dec-4-enamide |
| 4-Decenoyl-gly-gly-leu-aib-gly-leu-lol |
| 4-Decenoyl-glycyl-glycyl-leucyl-2-methylalanyl-glycyl-leucyl-leucinol |
| L-Leucinamide, N-(1-oxo-4-decenyl)glycylglycyl-L-leucyl-2-aminobutanoylglycyl-N-(1-(hydroxymethyl)-3-methylbutyl)-, (1(Z),6(S))- |
![2D Structure of (E)-N-[2-[[2-[[(2S)-1-[[(2S)-1-[(2-aminoacetyl)-(2-aminobutanoyl)amino]-4-methyl-1-oxopentan-2-yl]-(1-hydroxy-4-methylpentan-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/d8fa6a80-80e8-11ee-9fa7-7d738a1f2d18.jpg "2D Structure of (E)-N-[2-[[2-[[(2S)-1-[[(2S)-1-[(2-aminoacetyl)-(2-aminobutanoyl)amino]-4-methyl-1-oxopentan-2-yl]-(1-hydroxy-4-methylpentan-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 | + | 0.8390 | 83.90% |
| Caco-2 | - | 0.8533 | 85.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4786 | 47.86% |
| OATP2B1 inhibitior | - | 0.5763 | 57.63% |
| OATP1B1 inhibitior | + | 0.8196 | 81.96% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8606 | 86.06% |
| P-glycoprotein inhibitior | + | 0.7339 | 73.39% |
| P-glycoprotein substrate | + | 0.7644 | 76.44% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.5142 | 51.42% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.8557 | 85.57% |
| CYP2D6 inhibition | - | 0.8725 | 87.25% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | + | 0.4912 | 49.12% |
| CYP inhibitory promiscuity | - | 0.9829 | 98.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9591 | 95.91% |
| Eye irritation | - | 0.9082 | 90.82% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.8671 | 86.71% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6670 | 66.70% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5415 | 54.15% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9311 | 93.11% |
| Acute Oral Toxicity (c) | III | 0.6651 | 66.51% |
| Estrogen receptor binding | + | 0.8051 | 80.51% |
| Androgen receptor binding | + | 0.6402 | 64.02% |
| Thyroid receptor binding | + | 0.5393 | 53.93% |
| Glucocorticoid receptor binding | + | 0.6421 | 64.21% |
| Aromatase binding | + | 0.6626 | 66.26% |
| PPAR gamma | + | 0.7260 | 72.60% |
| Honey bee toxicity | - | 0.8194 | 81.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5048 | 50.48% |
| Fish aquatic toxicity | + | 0.7568 | 75.68% |
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 | 99.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.88% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.04% | 99.35% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.13% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.69% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.04% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.83% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.27% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.15% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.96% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.12% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.97% | 95.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.93% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.79% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.55% | 96.47% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.91% | 93.10% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.89% | 98.10% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.85% | 87.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.56% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.46% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.11% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.93% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.73% | 94.80% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 87.05% | 86.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.84% | 89.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.68% | 96.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.39% | 97.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.97% | 89.34% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.47% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.14% | 98.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.74% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.57% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.40% | 95.93% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.05% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.89% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.40% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.40% | 98.33% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.00% | 96.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.90% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.81% | 90.20% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.25% | 96.37% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.23% | 89.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.80% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.56% | 83.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.18% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.05% | 96.90% |
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 | 6443655 |
| LOTUS | LTS0026640 |
| wikiData | Q105005173 |