2-acetamido-N,3-dimethyl-N-[3-methyl-1-[2-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenylamino]-1-oxobutan-2-yl]butanamide
| Internal ID | e471bf68-839c-4d6b-ba9b-c1c6aa52a20d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | 2-acetamido-N,3-dimethyl-N-[3-methyl-1-[2-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenylamino]-1-oxobutan-2-yl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40N4O3/c1-17(2)13-14-24-22(21-11-9-10-12-23(21)31-24)15-16-29-27(34)26(19(5)6)32(8)28(35)25(18(3)4)30-20(7)33/h9-13,15-16,18-19,25-26,31H,14H2,1-8H3,(H,29,34)(H,30,33) |
| InChI Key | QKRDCXNLINQVQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40N4O3 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.31004115 g/mol |
| Topological Polar Surface Area (TPSA) | 94.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-acetamido-N,3-dimethyl-N-[3-methyl-1-[2-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenylamino]-1-oxobutan-2-yl]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/e8383400-875e-11ee-817e-3501938b64ed.jpg "2D Structure of 2-acetamido-N,3-dimethyl-N-[3-methyl-1-[2-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenylamino]-1-oxobutan-2-yl]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7086 | 70.86% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6824 | 68.24% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8467 | 84.67% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | + | 0.7481 | 74.81% |
| P-glycoprotein substrate | + | 0.7239 | 72.39% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.6402 | 64.02% |
| CYP2C9 inhibition | - | 0.6080 | 60.80% |
| CYP2C19 inhibition | + | 0.5419 | 54.19% |
| CYP2D6 inhibition | - | 0.9021 | 90.21% |
| CYP1A2 inhibition | + | 0.6364 | 63.64% |
| CYP2C8 inhibition | - | 0.6876 | 68.76% |
| CYP inhibitory promiscuity | + | 0.8206 | 82.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6464 | 64.64% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9730 | 97.30% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8496 | 84.96% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8664 | 86.64% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4905 | 49.05% |
| Acute Oral Toxicity (c) | III | 0.5720 | 57.20% |
| Estrogen receptor binding | + | 0.7099 | 70.99% |
| Androgen receptor binding | + | 0.5574 | 55.74% |
| Thyroid receptor binding | + | 0.6877 | 68.77% |
| Glucocorticoid receptor binding | + | 0.6940 | 69.40% |
| Aromatase binding | + | 0.5614 | 56.14% |
| PPAR gamma | + | 0.7065 | 70.65% |
| Honey bee toxicity | - | 0.8377 | 83.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8969 | 89.69% |
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 | 99.11% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.30% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.22% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.60% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.78% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.31% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.91% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.51% | 96.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.85% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 86.95% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.56% | 97.50% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.80% | 95.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.44% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.55% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.32% | 97.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.31% | 92.97% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.67% | 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 | 54233140 |
| LOTUS | LTS0091504 |
| wikiData | Q104195919 |