1-Methyl-4-methylthio-beta-carboline
| Internal ID | f983f9dc-5e8c-497c-ba20-9fca19a50277 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-methyl-4-methylsulfanyl-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12N2S/c1-8-13-12(11(16-2)7-14-8)9-5-3-4-6-10(9)15-13/h3-7,15H,1-2H3 |
| InChI Key | ARIRIEWSAQZIMQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H12N2S |
| Molecular Weight | 228.31 g/mol |
| Exact Mass | 228.07211956 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| RefChem:76312 |
| 1-methyl-4-methylsulfanyl-9H-pyrido(3,4-b)indole |
| CHEBI:208044 |
| 1-methyl-4-methylsulanyl-9H-pyrido[3,4-b]indole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.8356 | 83.56% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5836 | 58.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5245 | 52.45% |
| P-glycoprotein inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein substrate | - | 0.7897 | 78.97% |
| CYP3A4 substrate | + | 0.5303 | 53.03% |
| CYP2C9 substrate | - | 0.7778 | 77.78% |
| CYP2D6 substrate | - | 0.7266 | 72.66% |
| CYP3A4 inhibition | + | 0.7313 | 73.13% |
| CYP2C9 inhibition | - | 0.7312 | 73.12% |
| CYP2C19 inhibition | + | 0.7782 | 77.82% |
| CYP2D6 inhibition | + | 0.6130 | 61.30% |
| CYP1A2 inhibition | + | 0.9462 | 94.62% |
| CYP2C8 inhibition | + | 0.6360 | 63.60% |
| CYP inhibitory promiscuity | + | 0.7719 | 77.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5507 | 55.07% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.6646 | 66.46% |
| Skin irritation | + | 0.5361 | 53.61% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | + | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6251 | 62.51% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6901 | 69.01% |
| Acute Oral Toxicity (c) | III | 0.7222 | 72.22% |
| Estrogen receptor binding | + | 0.8177 | 81.77% |
| Androgen receptor binding | + | 0.7837 | 78.37% |
| Thyroid receptor binding | + | 0.7257 | 72.57% |
| Glucocorticoid receptor binding | + | 0.7657 | 76.57% |
| Aromatase binding | + | 0.8453 | 84.53% |
| PPAR gamma | - | 0.5054 | 50.54% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6502 | 65.02% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.84% | 91.49% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.74% | 88.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.05% | 93.65% |
| CHEMBL240 | Q12809 | HERG | 89.40% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.23% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.01% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.52% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.74% | 97.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.44% | 92.98% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.35% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.08% | 96.09% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.68% | 85.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.43% | 98.75% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 83.15% | 85.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.12% | 93.81% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.76% | 98.95% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.71% | 89.44% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.57% | 94.08% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 81.26% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.68% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589762 |
| LOTUS | LTS0064451 |
| wikiData | Q104917340 |