methyl 4-oxo-4-(9H-pyrido[3,4-b]indol-1-yl)but-2-enoate
| Internal ID | d8fa7ff3-ac3e-4f80-a9e5-8f5f0f01cdc3 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | methyl 4-oxo-4-(9H-pyrido[3,4-b]indol-1-yl)but-2-enoate |
| SMILES (Canonical) | COC(=O)C=CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 |
| SMILES (Isomeric) | COC(=O)C=CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 |
| InChI | InChI=1S/C16H12N2O3/c1-21-14(20)7-6-13(19)16-15-11(8-9-17-16)10-4-2-3-5-12(10)18-15/h2-9,18H,1H3 |
| InChI Key | IAXJBVZHNNLOND-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12N2O3 |
| Molecular Weight | 280.28 g/mol |
| Exact Mass | 280.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 72.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 4-oxo-4-(9H-pyrido[3,4-b]indol-1-yl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-oxo-4-9h-pyrido34-bindol-1-ylbut-2-enoate.jpg "2D Structure of methyl 4-oxo-4-(9H-pyrido[3,4-b]indol-1-yl)but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7258 | 72.58% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7762 | 77.62% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.9428 | 94.28% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4495 | 44.95% |
| P-glycoprotein inhibitior | - | 0.7636 | 76.36% |
| P-glycoprotein substrate | - | 0.7556 | 75.56% |
| CYP3A4 substrate | + | 0.5936 | 59.36% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | + | 0.6345 | 63.45% |
| CYP2C9 inhibition | - | 0.5482 | 54.82% |
| CYP2C19 inhibition | + | 0.6682 | 66.82% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | + | 0.8605 | 86.05% |
| CYP2C8 inhibition | + | 0.7007 | 70.07% |
| CYP inhibitory promiscuity | + | 0.7417 | 74.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5727 | 57.27% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7898 | 78.98% |
| Skin irritation | - | 0.7965 | 79.65% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4656 | 46.56% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5406 | 54.06% |
| skin sensitisation | - | 0.9137 | 91.37% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7181 | 71.81% |
| Acute Oral Toxicity (c) | III | 0.6715 | 67.15% |
| Estrogen receptor binding | + | 0.9646 | 96.46% |
| Androgen receptor binding | + | 0.8077 | 80.77% |
| Thyroid receptor binding | + | 0.6411 | 64.11% |
| Glucocorticoid receptor binding | + | 0.9102 | 91.02% |
| Aromatase binding | + | 0.8400 | 84.00% |
| PPAR gamma | + | 0.7430 | 74.30% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6686 | 66.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.38% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.21% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.82% | 98.59% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 92.10% | 93.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 90.59% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.18% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.19% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.13% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.21% | 91.49% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.52% | 97.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.12% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.51% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.53% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.05% | 86.33% |
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 | 129882682 |
| LOTUS | LTS0234946 |
| wikiData | Q105110734 |