N-[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-2-en-7-ynamide
| Internal ID | b52c8cc2-479a-4c81-9e49-41fbcaa6b232 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | N-[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-2-en-7-ynamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H57N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-22,24-26,29-32H,14-15,17,23H2,2-12H3,(H2,38,43) |
| InChI Key | CWZFOUVOKBTZQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H57N5O5 |
| Molecular Weight | 651.90 g/mol |
| Exact Mass | 651.43596994 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-2-en-7-ynamide](https://plantaedb.com/storage/docs/compounds/2023/11/a64d0f20-86b4-11ee-bfaf-e792f5c3ff76.jpg "2D Structure of N-[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-2-en-7-ynamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.7995 | 79.95% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5262 | 52.62% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.6618 | 66.18% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.9430 | 94.30% |
| P-glycoprotein inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein substrate | + | 0.6145 | 61.45% |
| CYP3A4 substrate | + | 0.5941 | 59.41% |
| CYP2C9 substrate | + | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7401 | 74.01% |
| CYP2C19 inhibition | - | 0.6959 | 69.59% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | - | 0.8213 | 82.13% |
| CYP2C8 inhibition | - | 0.7121 | 71.21% |
| CYP inhibitory promiscuity | - | 0.8467 | 84.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7041 | 70.41% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | - | 0.7580 | 75.80% |
| Skin corrosion | - | 0.8951 | 89.51% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7282 | 72.82% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8268 | 82.68% |
| Acute Oral Toxicity (c) | III | 0.6515 | 65.15% |
| Estrogen receptor binding | + | 0.7495 | 74.95% |
| Androgen receptor binding | + | 0.6296 | 62.96% |
| Thyroid receptor binding | + | 0.6084 | 60.84% |
| Glucocorticoid receptor binding | + | 0.7142 | 71.42% |
| Aromatase binding | + | 0.6192 | 61.92% |
| PPAR gamma | + | 0.6980 | 69.80% |
| Honey bee toxicity | - | 0.8639 | 86.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8648 | 86.48% |
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 | 99.24% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.87% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.21% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.17% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.26% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.15% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.95% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.25% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.14% | 96.61% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.77% | 87.45% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.01% | 96.37% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.27% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.04% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.62% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75058554 |
| LOTUS | LTS0143605 |
| wikiData | Q103818132 |