methyl 2-hydroxy-3-(1H-indol-3-yl)prop-2-enoate
| Internal ID | 7a01e482-515a-44ec-b679-3d385b8e5cdf |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | methyl 2-hydroxy-3-(1H-indol-3-yl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H11NO3/c1-16-12(15)11(14)6-8-7-13-10-5-3-2-4-9(8)10/h2-7,13-14H,1H3 |
| InChI Key | LOCJAKWRQPUYTL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H11NO3 |
| Molecular Weight | 217.22 g/mol |
| Exact Mass | 217.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8418 | 84.18% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4384 | 43.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5597 | 55.97% |
| P-glycoprotein inhibitior | - | 0.9644 | 96.44% |
| P-glycoprotein substrate | - | 0.9093 | 90.93% |
| CYP3A4 substrate | - | 0.5056 | 50.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | - | 0.5888 | 58.88% |
| CYP2C19 inhibition | - | 0.5808 | 58.08% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | + | 0.7071 | 70.71% |
| CYP2C8 inhibition | - | 0.6696 | 66.96% |
| CYP inhibitory promiscuity | + | 0.5355 | 53.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8910 | 89.10% |
| Carcinogenicity (trinary) | Non-required | 0.5236 | 52.36% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | + | 0.9227 | 92.27% |
| Skin irritation | - | 0.7682 | 76.82% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5078 | 50.78% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5994 | 59.94% |
| Acute Oral Toxicity (c) | III | 0.4495 | 44.95% |
| Estrogen receptor binding | + | 0.8342 | 83.42% |
| Androgen receptor binding | - | 0.7939 | 79.39% |
| Thyroid receptor binding | - | 0.5713 | 57.13% |
| Glucocorticoid receptor binding | + | 0.8642 | 86.42% |
| Aromatase binding | + | 0.8188 | 81.88% |
| PPAR gamma | + | 0.5934 | 59.34% |
| Honey bee toxicity | - | 0.9223 | 92.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6615 | 66.15% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.31% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.57% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.52% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.25% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.19% | 94.08% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.88% | 92.67% |
| CHEMBL5028 | O14672 | ADAM10 | 82.02% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.65% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.19% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.53% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85385584 |
| LOTUS | LTS0221703 |
| wikiData | Q104171152 |