CID 54329873
| Internal ID | 56941a1a-e6b3-48ea-bdf0-10dacfe71c7b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3-(1H-indol-2-yl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14) |
| InChI Key | SXOUIMVOMIGLHO-UHFFFAOYSA-N |
| Popularity | 156 references in papers |
| Molecular Formula | C11H9NO2 |
| Molecular Weight | 187.19 g/mol |
| Exact Mass | 187.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL29455098 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7073 | 70.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.6240 | 62.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5409 | 54.09% |
| P-glycoprotein inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein substrate | - | 0.9830 | 98.30% |
| CYP3A4 substrate | - | 0.6632 | 66.32% |
| CYP2C9 substrate | + | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.9220 | 92.20% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.7266 | 72.66% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.6006 | 60.06% |
| CYP2C8 inhibition | - | 0.5571 | 55.71% |
| CYP inhibitory promiscuity | - | 0.9177 | 91.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | + | 0.9921 | 99.21% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7931 | 79.31% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | + | 0.5355 | 53.55% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6554 | 65.54% |
| Acute Oral Toxicity (c) | III | 0.5204 | 52.04% |
| Estrogen receptor binding | + | 0.8219 | 82.19% |
| Androgen receptor binding | + | 0.6676 | 66.76% |
| Thyroid receptor binding | - | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.5846 | 58.46% |
| Aromatase binding | + | 0.8384 | 83.84% |
| PPAR gamma | + | 0.7830 | 78.30% |
| Honey bee toxicity | - | 0.9574 | 95.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7731 | 77.31% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.11% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.75% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.41% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.10% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.12% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54329873 |
| LOTUS | LTS0224135 |
| wikiData | Q105263247 |