1-Vinyl-8-Hydroxy-Beta-Carboline
| Internal ID | ad62da23-668a-4f45-8e15-7ae2a1faea54 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-ethenyl-9H-pyrido[3,4-b]indol-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H10N2O/c1-2-10-12-9(6-7-14-10)8-4-3-5-11(16)13(8)15-12/h2-7,15-16H,1H2 |
| InChI Key | RZWQZVWQFRVQCI-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C13H10N2O |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.079312947 g/mol |
| Topological Polar Surface Area (TPSA) | 48.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 1-ethenyl-9H-pyrido[3,4-b]indol-8-ol |
| 138683-69-9 |
| 1-Vinyl-8-hydroxy-beta-carboline |
| 1-Ethenyl-9H-pyrido(3,4-b)indol-8-ol |
| 9H-Pyrido(3,4-b)indol-8-ol, 1-ethenyl- |
| 1-vinyl-8-hydroxy-b-carboline |
| CHEMBL444237 |
| DTXSID00930191 |
| NSC692206 |
| NSC-692206 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.5463 | 54.63% |
| Blood Brain Barrier | + | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3969 | 39.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9578 | 95.78% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7482 | 74.82% |
| P-glycoprotein inhibitior | - | 0.9275 | 92.75% |
| P-glycoprotein substrate | - | 0.8199 | 81.99% |
| CYP3A4 substrate | - | 0.5581 | 55.81% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7470 | 74.70% |
| CYP3A4 inhibition | - | 0.7120 | 71.20% |
| CYP2C9 inhibition | - | 0.5851 | 58.51% |
| CYP2C19 inhibition | - | 0.6127 | 61.27% |
| CYP2D6 inhibition | + | 0.6977 | 69.77% |
| CYP1A2 inhibition | + | 0.8155 | 81.55% |
| CYP2C8 inhibition | + | 0.5452 | 54.52% |
| CYP inhibitory promiscuity | + | 0.6004 | 60.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.8561 | 85.61% |
| Skin irritation | - | 0.7906 | 79.06% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7734 | 77.34% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8139 | 81.39% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8258 | 82.58% |
| Acute Oral Toxicity (c) | III | 0.5120 | 51.20% |
| Estrogen receptor binding | + | 0.9457 | 94.57% |
| Androgen receptor binding | + | 0.7849 | 78.49% |
| Thyroid receptor binding | + | 0.8084 | 80.84% |
| Glucocorticoid receptor binding | + | 0.8415 | 84.15% |
| Aromatase binding | + | 0.8087 | 80.87% |
| PPAR gamma | + | 0.8725 | 87.25% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.3642 | 36.42% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.29% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.09% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.29% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.21% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.12% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.88% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.88% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.75% | 96.39% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.37% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.33% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.30% | 88.56% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.44% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.30% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.10% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5353368 |
| LOTUS | LTS0146742 |
| wikiData | Q82905435 |