Methyl 5-Hydroxy-1H-Indole-3-Carboxylate
| Internal ID | 588573fb-0bbd-43ce-ab5b-990a18e66bea |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | methyl 5-hydroxy-1H-indole-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9NO3/c1-14-10(13)8-5-11-9-3-2-6(12)4-7(8)9/h2-5,11-12H,1H3 |
| InChI Key | LRAADKIIEUFKEG-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H9NO3 |
| Molecular Weight | 191.18 g/mol |
| Exact Mass | 191.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 112332-96-4 |
| 1h-indole-3-carboxylic acid,5-hydroxy-,methyl ester |
| CHEMBL452622 |
| 5-hydroxy-1H-indole-3-carboxylic acid methyl ester |
| MFCD11617110 |
| DTXSID00556517 |
| BDBM50276439 |
| AKOS006280932 |
| SB15176 |
| Methyl5-hydroxy-1H-indole-3-carboxylate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6278 | 62.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7248 | 72.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein inhibitior | - | 0.9770 | 97.70% |
| P-glycoprotein substrate | - | 0.7544 | 75.44% |
| CYP3A4 substrate | - | 0.5220 | 52.20% |
| CYP2C9 substrate | - | 0.5698 | 56.98% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.9195 | 91.95% |
| CYP2C9 inhibition | - | 0.8686 | 86.86% |
| CYP2C19 inhibition | - | 0.9283 | 92.83% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | + | 0.6105 | 61.05% |
| CYP2C8 inhibition | + | 0.4560 | 45.60% |
| CYP inhibitory promiscuity | - | 0.8299 | 82.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8773 | 87.73% |
| Carcinogenicity (trinary) | Non-required | 0.4550 | 45.50% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.9569 | 95.69% |
| Skin irritation | - | 0.8228 | 82.28% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6376 | 63.76% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5737 | 57.37% |
| skin sensitisation | - | 0.9421 | 94.21% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6140 | 61.40% |
| Acute Oral Toxicity (c) | III | 0.5174 | 51.74% |
| Estrogen receptor binding | - | 0.6448 | 64.48% |
| Androgen receptor binding | - | 0.5914 | 59.14% |
| Thyroid receptor binding | - | 0.6770 | 67.70% |
| Glucocorticoid receptor binding | - | 0.6201 | 62.01% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7573 | 75.73% |
| Honey bee toxicity | - | 0.9503 | 95.03% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.5116 | 51.16% |
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 | 97.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.12% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 88.79% | 93.24% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.47% | 92.67% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.07% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.52% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.67% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.52% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.50% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14144546 |
| LOTUS | LTS0162430 |
| wikiData | Q82438085 |