2-Propenoic acid, 3-(1H-indol-3-yl)-
| Internal ID | d542a777-2d40-45d9-8cca-960afdd9810a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3-(1H-indol-3-yl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) |
| InChI Key | PLVPPLCLBIEYEA-UHFFFAOYSA-N |
| Popularity | 15 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 | 2.20 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 3-(1H-indol-3-yl)prop-2-enoic acid |
| RefChem:482028 |
| 1204-06-4 |
| trans-3-(1H-Indol-3-yl)acrylic acid |
| indol-3-acrylic acid |
| 3-Indoleacrylic acid D4 |
| SCHEMBL179873 |
| orb1685610 |
| DTXSID2041048 |
| SCHEMBL29374397 |
| 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 | + | 0.7640 | 76.40% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.6240 | 62.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6960 | 69.60% |
| P-glycoprotein inhibitior | - | 0.9875 | 98.75% |
| P-glycoprotein substrate | - | 0.9600 | 96.00% |
| CYP3A4 substrate | - | 0.5986 | 59.86% |
| 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 | - | 0.7262 | 72.62% |
| 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 | + | 0.9872 | 98.72% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7428 | 74.28% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7659 | 76.59% |
| Acute Oral Toxicity (c) | III | 0.5204 | 52.04% |
| Estrogen receptor binding | + | 0.6447 | 64.47% |
| Androgen receptor binding | - | 0.6411 | 64.11% |
| Thyroid receptor binding | - | 0.7023 | 70.23% |
| Glucocorticoid receptor binding | + | 0.6132 | 61.32% |
| Aromatase binding | + | 0.6362 | 63.62% |
| PPAR gamma | + | 0.8113 | 81.13% |
| Honey bee toxicity | - | 0.9556 | 95.56% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.74% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.80% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.77% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.41% | 91.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.67% | 83.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.46% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.70% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14558 |
| LOTUS | LTS0179242 |
| wikiData | Q105211264 |