N-[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxooct-7-ynamide
| Internal ID | 4eb01900-4cf5-4271-94f8-8a9fcc45fd05 |
| 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-3-methyl-1-oxobutan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxooct-7-ynamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H55N5O6/c1-14-15-16-17-23(38)18-24(39)34(10)26(20(4)5)30(41)36(12)28(22(8)9)32(43)37(13)27(21(6)7)31(42)35(11)25(19(2)3)29(33)40/h1,19-22,25-28H,15-18H2,2-13H3,(H2,33,40) |
| InChI Key | AGFCKPZYFBZCBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H55N5O6 |
| Molecular Weight | 605.80 g/mol |
| Exact Mass | 605.41523449 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxooct-7-ynamide](https://plantaedb.com/storage/docs/compounds/2023/11/b02e4b00-8585-11ee-9b11-ebf917436f95.jpg "2D Structure of N-[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxooct-7-ynamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8302 | 83.02% |
| Caco-2 | - | 0.7983 | 79.83% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6793 | 67.93% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | - | 0.5970 | 59.70% |
| P-glycoprotein inhibitior | + | 0.6991 | 69.91% |
| P-glycoprotein substrate | - | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.5569 | 55.69% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.7241 | 72.41% |
| CYP2C9 inhibition | - | 0.8688 | 86.88% |
| CYP2C19 inhibition | - | 0.7791 | 77.91% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.8639 | 86.39% |
| CYP2C8 inhibition | - | 0.9494 | 94.94% |
| CYP inhibitory promiscuity | - | 0.9564 | 95.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6823 | 68.23% |
| Carcinogenicity (trinary) | Non-required | 0.6979 | 69.79% |
| Eye corrosion | - | 0.9527 | 95.27% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9008 | 90.08% |
| Ames mutagenesis | - | 0.6364 | 63.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4860 | 48.60% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9239 | 92.39% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6584 | 65.84% |
| Acute Oral Toxicity (c) | III | 0.6610 | 66.10% |
| Estrogen receptor binding | + | 0.7115 | 71.15% |
| Androgen receptor binding | - | 0.5194 | 51.94% |
| Thyroid receptor binding | + | 0.6178 | 61.78% |
| Glucocorticoid receptor binding | + | 0.6607 | 66.07% |
| Aromatase binding | + | 0.6490 | 64.90% |
| PPAR gamma | + | 0.6620 | 66.20% |
| Honey bee toxicity | - | 0.8858 | 88.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7867 | 78.67% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.93% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.61% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.91% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.83% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.51% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.43% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.48% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.95% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.61% | 87.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.67% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.12% | 97.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.11% | 100.00% |
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 | 74342504 |
| LOTUS | LTS0116563 |
| wikiData | Q103816090 |