(1,3-dimethyl-5-methylsulfanylimidazol-1-ium-4-yl)-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methanone
| Internal ID | 449442d1-2fe7-4b10-8c05-1706d9fd50b2 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1,3-dimethyl-5-methylsulfanylimidazol-1-ium-4-yl)-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16N4O2S/c1-21-9-22(2)18(25-3)16(21)17(24)15-14-11(6-7-19-15)12-8-10(23)4-5-13(12)20-14/h4-9H,1-3H3,(H-,19,20,23,24)/p+1 |
| InChI Key | QSWHIHLZZKUSRP-UHFFFAOYSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C18H17N4O2S+ |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.10722197 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1,3-dimethyl-5-methylsulfanylimidazol-1-ium-4-yl)-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/13-dimethyl-5-methylsulfanylimidazol-1-ium-4-yl-6-hydroxy-9h-pyrido34-bindol-1-ylmethanone.jpg "2D Structure of (1,3-dimethyl-5-methylsulfanylimidazol-1-ium-4-yl)-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8644 | 86.44% |
| Caco-2 | - | 0.5958 | 59.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6945 | 69.45% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7035 | 70.35% |
| P-glycoprotein inhibitior | - | 0.5753 | 57.53% |
| P-glycoprotein substrate | + | 0.6265 | 62.65% |
| CYP3A4 substrate | + | 0.6081 | 60.81% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.9525 | 95.25% |
| CYP2C9 inhibition | - | 0.6265 | 62.65% |
| CYP2C19 inhibition | - | 0.6644 | 66.44% |
| CYP2D6 inhibition | - | 0.8482 | 84.82% |
| CYP1A2 inhibition | + | 0.7309 | 73.09% |
| CYP2C8 inhibition | + | 0.5912 | 59.12% |
| CYP inhibitory promiscuity | + | 0.5166 | 51.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4841 | 48.41% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8466 | 84.66% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7914 | 79.14% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.6124 | 61.24% |
| Estrogen receptor binding | + | 0.8305 | 83.05% |
| Androgen receptor binding | + | 0.8249 | 82.49% |
| Thyroid receptor binding | + | 0.7982 | 79.82% |
| Glucocorticoid receptor binding | + | 0.8599 | 85.99% |
| Aromatase binding | + | 0.8409 | 84.09% |
| PPAR gamma | + | 0.7291 | 72.91% |
| Honey bee toxicity | - | 0.9128 | 91.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6707 | 67.07% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.48% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.32% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.05% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.42% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.46% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.25% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.20% | 98.75% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.71% | 96.47% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.60% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.11% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.93% | 92.29% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.81% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.39% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.66% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.87% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.67% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.42% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10338089 |
| LOTUS | LTS0275650 |
| wikiData | Q105227453 |