methyl 1-methoxy-1H-indole-3-carboxylate
| Internal ID | 11b56294-c8b1-4882-a06b-9700ecc6f929 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | methyl 1-methoxyindole-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3 |
| InChI Key | JAAYVMHPQAMBJS-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C11H11NO3 |
| Molecular Weight | 205.21 g/mol |
| Exact Mass | 205.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Methyl 1-methoxyindole-3-carboxylate |
| 18377-50-9 |
| Phytoalexine |
| 8A5KL75GTD |
| CHEMBL318151 |
| SCHEMBL1849453 |
| CHEBI:179420 |
| DTXSID601275200 |
| Indole-3-carboxylic acid, 1-methoxy-, methyl ester |
| 1H-Indole-3-carboxylic acid, 1-methoxy-, methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9269 | 92.69% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5565 | 55.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8016 | 80.16% |
| P-glycoprotein inhibitior | - | 0.9341 | 93.41% |
| P-glycoprotein substrate | - | 0.9007 | 90.07% |
| CYP3A4 substrate | - | 0.5262 | 52.62% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.9451 | 94.51% |
| CYP2C9 inhibition | - | 0.8714 | 87.14% |
| CYP2C19 inhibition | - | 0.8240 | 82.40% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | + | 0.7475 | 74.75% |
| CYP2C8 inhibition | - | 0.7876 | 78.76% |
| CYP inhibitory promiscuity | - | 0.7701 | 77.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8140 | 81.40% |
| Carcinogenicity (trinary) | Non-required | 0.4668 | 46.68% |
| Eye corrosion | - | 0.9613 | 96.13% |
| Eye irritation | + | 0.9753 | 97.53% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7374 | 73.74% |
| Hepatotoxicity | + | 0.6027 | 60.27% |
| skin sensitisation | - | 0.8534 | 85.34% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5177 | 51.77% |
| Nephrotoxicity | + | 0.5183 | 51.83% |
| Acute Oral Toxicity (c) | III | 0.6041 | 60.41% |
| Estrogen receptor binding | - | 0.6131 | 61.31% |
| Androgen receptor binding | - | 0.6648 | 66.48% |
| Thyroid receptor binding | - | 0.7080 | 70.80% |
| Glucocorticoid receptor binding | - | 0.8453 | 84.53% |
| Aromatase binding | - | 0.6564 | 65.64% |
| PPAR gamma | - | 0.9082 | 90.82% |
| Honey bee toxicity | - | 0.9455 | 94.55% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8765 | 87.65% |
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 | 95.73% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 92.97% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.99% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.55% | 85.14% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 84.77% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.55% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 83.98% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.33% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10465540 |
| LOTUS | LTS0074011 |
| wikiData | Q105123643 |