N-[2-[[2-[[1-[[1-[[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-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 | 1a180cde-b94d-4674-b682-635d8d3ed3fe |
| 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]-4-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/c1-10-11-12-13-14-15-16-17-31(47)39-21-32(48)40-22-33(49)44-30(20-27(6)7)36(52)45-38(8,9)37(53)41-23-34(50)43-29(19-26(4)5)35(51)42-28(24-46)18-25(2)3/h14-15,25-30,46H,10-13,16-24H2,1-9H3,(H,39,47)(H,40,48)(H,41,53)(H,42,51)(H,43,50)(H,44,49)(H,45,52) |
| InChI Key | NWZRAGOZRFZRMT-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]-4-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/unk-gly-gly-dl-leu-aib-gly-dl-leu-dl-leu-ol.jpg "2D Structure of N-[2-[[2-[[1-[[1-[[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-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 | - | 0.8539 | 85.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6649 | 66.49% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.8205 | 82.05% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8646 | 86.46% |
| P-glycoprotein inhibitior | + | 0.7487 | 74.87% |
| P-glycoprotein substrate | + | 0.7491 | 74.91% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| 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 | - | 0.6979 | 69.79% |
| 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 | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5856 | 58.56% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5975 | 59.75% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6580 | 65.80% |
| Acute Oral Toxicity (c) | III | 0.6475 | 64.75% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | + | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | + | 0.5772 | 57.72% |
| Aromatase binding | + | 0.6472 | 64.72% |
| PPAR gamma | + | 0.6820 | 68.20% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7073 | 70.73% |
| 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 | 99.77% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.03% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.85% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.85% | 97.29% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.79% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.16% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.57% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.47% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.14% | 92.08% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.97% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.53% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 93.83% | 86.67% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.81% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.77% | 95.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.21% | 91.81% |
| CHEMBL3468 | P55210 | Caspase-7 | 91.20% | 95.68% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.16% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.53% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.40% | 89.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.56% | 91.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.41% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.30% | 96.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.76% | 92.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.67% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.04% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.73% | 96.90% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 87.70% | 85.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.76% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 86.63% | 98.94% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 86.29% | 94.05% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.85% | 97.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.61% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.47% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.33% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.77% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.46% | 94.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.99% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.52% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.80% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.13% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.83% | 90.17% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 81.81% | 97.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.45% | 92.26% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.43% | 97.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.36% | 93.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.23% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 81.00% | 98.89% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.79% | 96.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.73% | 98.10% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.50% | 98.57% |
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 | 85124885 |
| LOTUS | LTS0208182 |
| wikiData | Q104180106 |