Methyl 1-(methyl propionate)-beta-carboline-3-carboxylate
| Internal ID | 0166f897-a788-481f-b809-7d8bdbbbeb92 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate |
| SMILES (Canonical) | COC(=O)CCC1=C2C(=CC(=N1)C(=O)OC)C3=CC=CC=C3N2 |
| SMILES (Isomeric) | COC(=O)CCC1=C2C(=CC(=N1)C(=O)OC)C3=CC=CC=C3N2 |
| InChI | InChI=1S/C17H16N2O4/c1-22-15(20)8-7-13-16-11(9-14(18-13)17(21)23-2)10-5-3-4-6-12(10)19-16/h3-6,9,19H,7-8H2,1-2H3 |
| InChI Key | VHSAKLVCJZOGTM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16N2O4 |
| Molecular Weight | 312.32 g/mol |
| Exact Mass | 312.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 81.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| RefChem:157140 |
| CHEBI:221811 |
| methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.8652 | 86.52% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7400 | 74.00% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.8475 | 84.75% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6149 | 61.49% |
| BSEP inhibitior | + | 0.5881 | 58.81% |
| P-glycoprotein inhibitior | - | 0.6342 | 63.42% |
| P-glycoprotein substrate | - | 0.6383 | 63.83% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8228 | 82.28% |
| CYP3A4 inhibition | - | 0.8194 | 81.94% |
| CYP2C9 inhibition | - | 0.7136 | 71.36% |
| CYP2C19 inhibition | - | 0.6617 | 66.17% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | + | 0.5302 | 53.02% |
| CYP2C8 inhibition | + | 0.7488 | 74.88% |
| CYP inhibitory promiscuity | + | 0.5920 | 59.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7245 | 72.45% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.8140 | 81.40% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3892 | 38.92% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5751 | 57.51% |
| skin sensitisation | - | 0.9118 | 91.18% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7591 | 75.91% |
| Acute Oral Toxicity (c) | III | 0.6541 | 65.41% |
| Estrogen receptor binding | + | 0.8573 | 85.73% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6939 | 69.39% |
| Glucocorticoid receptor binding | + | 0.8125 | 81.25% |
| Aromatase binding | - | 0.4882 | 48.82% |
| PPAR gamma | + | 0.7217 | 72.17% |
| Honey bee toxicity | - | 0.9156 | 91.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6577 | 65.77% |
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 | 96.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.52% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.07% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.25% | 97.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 88.32% | 97.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.82% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.73% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.13% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.11% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.01% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.38% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 83.16% | 89.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.26% | 96.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.90% | 92.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.74% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.28% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14436933 |
| LOTUS | LTS0200347 |
| wikiData | Q77506056 |