11-Bromo-3-methyl-4-(methylsulfanylmethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-12-ol
| Internal ID | dd8fe3ce-e594-43f3-a23d-00173d3f97fc |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 11-bromo-3-methyl-4-(methylsulfanylmethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-12-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16BrN3OS/c1-19-8-20-10-3-4-12(21)14(17)13(10)9-5-6-18-15(16(9)20)11(19)7-22-2/h3-6,11,21H,7-8H2,1-2H3 |
| InChI Key | ZEJONOQWIZODNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16BrN3OS |
| Molecular Weight | 378.30 g/mol |
| Exact Mass | 377.01975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 11-Bromo-3-methyl-4-(methylsulfanylmethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-12-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2cedd9e0-8747-11ee-aba8-2bbe6e654330.jpg "2D Structure of 11-Bromo-3-methyl-4-(methylsulfanylmethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-12-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5144 | 51.44% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4706 | 47.06% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8997 | 89.97% |
| P-glycoprotein inhibitior | - | 0.9115 | 91.15% |
| P-glycoprotein substrate | + | 0.5939 | 59.39% |
| CYP3A4 substrate | + | 0.5818 | 58.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.5171 | 51.71% |
| CYP2C9 inhibition | - | 0.6922 | 69.22% |
| CYP2C19 inhibition | + | 0.5216 | 52.16% |
| CYP2D6 inhibition | + | 0.6869 | 68.69% |
| CYP1A2 inhibition | + | 0.8109 | 81.09% |
| CYP2C8 inhibition | + | 0.5469 | 54.69% |
| CYP inhibitory promiscuity | + | 0.8158 | 81.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9210 | 92.10% |
| Carcinogenicity (trinary) | Non-required | 0.6444 | 64.44% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9927 | 99.27% |
| Skin irritation | - | 0.7513 | 75.13% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3710 | 37.10% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8447 | 84.47% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7976 | 79.76% |
| Acute Oral Toxicity (c) | III | 0.5805 | 58.05% |
| Estrogen receptor binding | + | 0.6448 | 64.48% |
| Androgen receptor binding | + | 0.6142 | 61.42% |
| Thyroid receptor binding | + | 0.7568 | 75.68% |
| Glucocorticoid receptor binding | + | 0.7946 | 79.46% |
| Aromatase binding | + | 0.7147 | 71.47% |
| PPAR gamma | + | 0.6770 | 67.70% |
| Honey bee toxicity | - | 0.8420 | 84.20% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9236 | 92.36% |
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 | 97.37% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.97% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.55% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.31% | 83.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.08% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.12% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.54% | 89.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.46% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.11% | 93.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.91% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.86% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.19% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.30% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.69% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.01% | 93.65% |
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 | 15169868 |
| LOTUS | LTS0259843 |
| wikiData | Q105373331 |