[(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl] 2-aminobenzoate
| Internal ID | 5977a7d1-56e3-4bae-83ef-9404e997eac8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl] 2-aminobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24N2O3/c1-14(2)11-20(25)21(27-22(26)17-8-3-5-9-18(17)23)12-15-13-24-19-10-6-4-7-16(15)19/h3-10,13-14,21,24H,11-12,23H2,1-2H3/t21-/m0/s1 |
| InChI Key | WCAQCYOIPCQNJY-NRFANRHFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24N2O3 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| [(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl] 2-aminobenzoate |
![2D Structure of [(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl] 2-aminobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-1-1h-indol-3-yl-5-methyl-3-oxohexan-2-yl-2-aminobenzoate.jpg "2D Structure of [(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl] 2-aminobenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.7343 | 73.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7043 | 70.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6775 | 67.75% |
| P-glycoprotein inhibitior | + | 0.6756 | 67.56% |
| P-glycoprotein substrate | - | 0.5235 | 52.35% |
| CYP3A4 substrate | + | 0.5690 | 56.90% |
| CYP2C9 substrate | + | 0.8244 | 82.44% |
| CYP2D6 substrate | - | 0.8143 | 81.43% |
| CYP3A4 inhibition | - | 0.5844 | 58.44% |
| CYP2C9 inhibition | + | 0.5281 | 52.81% |
| CYP2C19 inhibition | + | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.8621 | 86.21% |
| CYP1A2 inhibition | + | 0.7434 | 74.34% |
| CYP2C8 inhibition | - | 0.5755 | 57.55% |
| CYP inhibitory promiscuity | + | 0.9256 | 92.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.4153 | 41.53% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9761 | 97.61% |
| Skin irritation | - | 0.8555 | 85.55% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9247 | 92.47% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8940 | 89.40% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4555 | 45.55% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.7192 | 71.92% |
| Androgen receptor binding | + | 0.6027 | 60.27% |
| Thyroid receptor binding | + | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.6602 | 66.02% |
| Aromatase binding | - | 0.4920 | 49.20% |
| PPAR gamma | - | 0.6551 | 65.51% |
| Honey bee toxicity | - | 0.7595 | 75.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6982 | 69.82% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.89% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.35% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.14% | 90.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.71% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.63% | 95.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.46% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.56% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.74% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 82.88% | 80.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.81% | 88.56% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.21% | 95.48% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.39% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.23% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682342 |
| LOTUS | LTS0244681 |
| wikiData | Q105301270 |