(5R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene
| Internal ID | 5bc355b8-6de6-405a-b29d-21eb54d69f92 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (5R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17BrN2/c1-18-9-7-13-12-6-5-11(17)10-15(12)19-8-3-2-4-14(18)16(13)19/h3,5-6,8,10,14H,2,4,7,9H2,1H3/t14-/m1/s1 |
| InChI Key | IGXMRBGOOHQACP-CQSZACIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17BrN2 |
| Molecular Weight | 317.22 g/mol |
| Exact Mass | 316.05751 g/mol |
| Topological Polar Surface Area (TPSA) | 8.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene](https://plantaedb.com/storage/docs/compounds/2023/11/f1aaff50-8574-11ee-85c0-a56fb38801f7.jpg "2D Structure of (5R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.9171 | 91.71% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5843 | 58.43% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7500 | 75.00% |
| P-glycoprotein inhibitior | - | 0.8922 | 89.22% |
| P-glycoprotein substrate | + | 0.5204 | 52.04% |
| CYP3A4 substrate | + | 0.5544 | 55.44% |
| CYP2C9 substrate | + | 0.7846 | 78.46% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | + | 0.5056 | 50.56% |
| CYP2C9 inhibition | - | 0.7661 | 76.61% |
| CYP2C19 inhibition | - | 0.6184 | 61.84% |
| CYP2D6 inhibition | + | 0.6051 | 60.51% |
| CYP1A2 inhibition | + | 0.5956 | 59.56% |
| CYP2C8 inhibition | - | 0.6115 | 61.15% |
| CYP inhibitory promiscuity | + | 0.7902 | 79.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9018 | 90.18% |
| Carcinogenicity (trinary) | Non-required | 0.7240 | 72.40% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9983 | 99.83% |
| Skin irritation | - | 0.6906 | 69.06% |
| Skin corrosion | - | 0.8981 | 89.81% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9078 | 90.78% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8411 | 84.11% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8668 | 86.68% |
| Acute Oral Toxicity (c) | III | 0.5215 | 52.15% |
| Estrogen receptor binding | + | 0.7019 | 70.19% |
| Androgen receptor binding | - | 0.4834 | 48.34% |
| Thyroid receptor binding | + | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | + | 0.6464 | 64.64% |
| Aromatase binding | - | 0.5167 | 51.67% |
| PPAR gamma | + | 0.6927 | 69.27% |
| Honey bee toxicity | - | 0.9152 | 91.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 99.05% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.06% | 89.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.04% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.13% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.14% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.26% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.91% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.87% | 96.43% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.71% | 91.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.11% | 85.94% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.59% | 85.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.33% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.20% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11427099 |
| LOTUS | LTS0147555 |
| wikiData | Q105112861 |