1-Vinyl-beta-carboline-3-carboxylic acid
| Internal ID | e27ddb53-ad23-4657-a4d3-d8fb21bbd61d |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-ethenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| SMILES (Canonical) | C=CC1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2 |
| SMILES (Isomeric) | C=CC1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2 |
| InChI | InChI=1S/C14H10N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h2-7,16H,1H2,(H,17,18) |
| InChI Key | ICWZJHDBAPKRIX-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C14H10N2O2 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 66.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| RefChem:77327 |
| 1-ethenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| CHEMBL5205874 |
| SCHEMBL11259644 |
| CHEBI:215806 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.5897 | 58.97% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.4633 | 46.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5373 | 53.73% |
| P-glycoprotein inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein substrate | - | 0.9232 | 92.32% |
| CYP3A4 substrate | - | 0.5766 | 57.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.5740 | 57.40% |
| CYP2C9 inhibition | - | 0.7851 | 78.51% |
| CYP2C19 inhibition | - | 0.6913 | 69.13% |
| CYP2D6 inhibition | - | 0.8156 | 81.56% |
| CYP1A2 inhibition | - | 0.5552 | 55.52% |
| CYP2C8 inhibition | + | 0.5625 | 56.25% |
| CYP inhibitory promiscuity | - | 0.7799 | 77.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9430 | 94.30% |
| Carcinogenicity (trinary) | Non-required | 0.7546 | 75.46% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.7902 | 79.02% |
| Skin irritation | - | 0.6312 | 63.12% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8896 | 88.96% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7414 | 74.14% |
| Acute Oral Toxicity (c) | III | 0.4312 | 43.12% |
| Estrogen receptor binding | + | 0.8528 | 85.28% |
| Androgen receptor binding | + | 0.6895 | 68.95% |
| Thyroid receptor binding | + | 0.6442 | 64.42% |
| Glucocorticoid receptor binding | + | 0.8344 | 83.44% |
| Aromatase binding | + | 0.8828 | 88.28% |
| PPAR gamma | + | 0.8362 | 83.62% |
| Honey bee toxicity | - | 0.9020 | 90.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7902 | 79.02% |
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 | 94.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.65% | 94.62% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.41% | 97.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.23% | 89.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.55% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.73% | 96.09% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.18% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.97% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.32% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.92% | 99.17% |
| CHEMBL4531 | P17931 | Galectin-3 | 80.77% | 96.90% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.41% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13192928 |
| LOTUS | LTS0002558 |
| wikiData | Q104168655 |