2-[acetyl(methyl)amino]-3-methyl-N-[2-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenyl]butanamide
| Internal ID | 2623885b-2a24-4c25-a67b-3df6e72afd0f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | 2-[acetyl(methyl)amino]-3-methyl-N-[2-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenyl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31N3O2/c1-15(2)10-11-18-8-7-9-20-19(14-25-21(18)20)12-13-24-23(28)22(16(3)4)26(6)17(5)27/h7-10,12-14,16,22,25H,11H2,1-6H3,(H,24,28) |
| InChI Key | WHFCSKJBZCDEKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31N3O2 |
| Molecular Weight | 381.50 g/mol |
| Exact Mass | 381.24162724 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[acetyl(methyl)amino]-3-methyl-N-[2-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenyl]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2-acetylmethylamino-3-methyl-n-2-7-3-methylbut-2-enyl-1h-indol-3-ylethenylbutanamide.jpg "2D Structure of 2-[acetyl(methyl)amino]-3-methyl-N-[2-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenyl]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.5788 | 57.88% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6097 | 60.97% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8864 | 88.64% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8667 | 86.67% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9559 | 95.59% |
| P-glycoprotein inhibitior | + | 0.6744 | 67.44% |
| P-glycoprotein substrate | + | 0.6148 | 61.48% |
| CYP3A4 substrate | + | 0.6227 | 62.27% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | + | 0.5266 | 52.66% |
| CYP2C9 inhibition | - | 0.6106 | 61.06% |
| CYP2C19 inhibition | - | 0.5134 | 51.34% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | + | 0.5819 | 58.19% |
| CYP2C8 inhibition | - | 0.8040 | 80.40% |
| CYP inhibitory promiscuity | + | 0.7401 | 74.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6160 | 61.60% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9899 | 98.99% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8856 | 88.56% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7466 | 74.66% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | + | 0.7754 | 77.54% |
| Androgen receptor binding | - | 0.5616 | 56.16% |
| Thyroid receptor binding | + | 0.7865 | 78.65% |
| Glucocorticoid receptor binding | + | 0.7315 | 73.15% |
| Aromatase binding | + | 0.6461 | 64.61% |
| PPAR gamma | + | 0.7074 | 70.74% |
| Honey bee toxicity | - | 0.8488 | 84.88% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8387 | 83.87% |
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 | 98.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.03% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.85% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.91% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.87% | 90.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.23% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.95% | 90.08% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.26% | 90.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.62% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.57% | 88.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.32% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.98% | 93.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.05% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.87% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.11% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76191535 |
| LOTUS | LTS0159716 |
| wikiData | Q104200221 |