3-(7-hydroxy-1H-indol-3-yl)prop-2-enoic acid
| Internal ID | 05e1b978-b122-44da-8582-bf5e12cb7943 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | 3-(7-hydroxy-1H-indol-3-yl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H9NO3/c13-9-3-1-2-8-7(4-5-10(14)15)6-12-11(8)9/h1-6,12-13H,(H,14,15) |
| InChI Key | RXEYXBPLBIZAPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H9NO3 |
| Molecular Weight | 203.19 g/mol |
| Exact Mass | 203.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5622 | 56.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4141 | 41.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8068 | 80.68% |
| P-glycoprotein inhibitior | - | 0.9804 | 98.04% |
| P-glycoprotein substrate | - | 0.9194 | 91.94% |
| CYP3A4 substrate | - | 0.5734 | 57.34% |
| CYP2C9 substrate | + | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.9320 | 93.20% |
| CYP2C9 inhibition | - | 0.8385 | 83.85% |
| CYP2C19 inhibition | - | 0.8842 | 88.42% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.6117 | 61.17% |
| CYP2C8 inhibition | - | 0.6800 | 68.00% |
| CYP inhibitory promiscuity | - | 0.8775 | 87.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8542 | 85.42% |
| Carcinogenicity (trinary) | Non-required | 0.5740 | 57.40% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | + | 0.9837 | 98.37% |
| Skin irritation | - | 0.7050 | 70.50% |
| Skin corrosion | - | 0.9758 | 97.58% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8117 | 81.17% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7839 | 78.39% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7625 | 76.25% |
| Acute Oral Toxicity (c) | II | 0.4051 | 40.51% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | - | 0.6473 | 64.73% |
| Thyroid receptor binding | - | 0.5455 | 54.55% |
| Glucocorticoid receptor binding | + | 0.7022 | 70.22% |
| Aromatase binding | + | 0.5461 | 54.61% |
| PPAR gamma | + | 0.8636 | 86.36% |
| Honey bee toxicity | - | 0.9516 | 95.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.7901 | 79.01% |
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 | 96.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.74% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.44% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.99% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.94% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.68% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.04% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.51% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 82.47% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.67% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.81% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.58% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 69647162 |
| LOTUS | LTS0042179 |
| wikiData | Q105246968 |