(9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol
| Internal ID | 3888464e-5fa6-487c-8da6-2d3ed00a5825 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol |
| SMILES (Canonical) | CN1CCC2=C3C1CCCC(N3C4=C2C=CC(=C4)Br)O |
| SMILES (Isomeric) | CN1CCC2=C3C1CCC[C@H](N3C4=C2C=CC(=C4)Br)O |
| InChI | InChI=1S/C16H19BrN2O/c1-18-8-7-12-11-6-5-10(17)9-14(11)19-15(20)4-2-3-13(18)16(12)19/h5-6,9,13,15,20H,2-4,7-8H2,1H3/t13?,15-/m1/s1 |
| InChI Key | SEKCREXSGCGPFK-AWKYBWMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19BrN2O |
| Molecular Weight | 335.24 g/mol |
| Exact Mass | 334.06808 g/mol |
| Topological Polar Surface Area (TPSA) | 28.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| NSC661412 |
| CHEMBL1991448 |
| NSC-661412 |
| NCI60_021381 |
![2D Structure of (9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c6bd1610-8589-11ee-b77e-b3eb18bd0935.jpg "2D Structure of (9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.9266 | 92.66% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6589 | 65.89% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8469 | 84.69% |
| P-glycoprotein inhibitior | - | 0.9106 | 91.06% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5894 | 58.94% |
| CYP2C9 substrate | + | 0.8090 | 80.90% |
| CYP2D6 substrate | + | 0.6158 | 61.58% |
| CYP3A4 inhibition | - | 0.7058 | 70.58% |
| CYP2C9 inhibition | - | 0.7292 | 72.92% |
| CYP2C19 inhibition | - | 0.6904 | 69.04% |
| CYP2D6 inhibition | - | 0.5902 | 59.02% |
| CYP1A2 inhibition | + | 0.5244 | 52.44% |
| CYP2C8 inhibition | - | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | - | 0.7430 | 74.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7102 | 71.02% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9945 | 99.45% |
| Skin irritation | - | 0.7416 | 74.16% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8190 | 81.90% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9096 | 90.96% |
| Acute Oral Toxicity (c) | III | 0.5558 | 55.58% |
| Estrogen receptor binding | + | 0.5452 | 54.52% |
| Androgen receptor binding | - | 0.4883 | 48.83% |
| Thyroid receptor binding | + | 0.5426 | 54.26% |
| Glucocorticoid receptor binding | + | 0.6297 | 62.97% |
| Aromatase binding | - | 0.6467 | 64.67% |
| PPAR gamma | - | 0.4900 | 49.00% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8242 | 82.42% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.31% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.37% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.37% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.28% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.63% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.45% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.80% | 93.99% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.46% | 95.52% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.26% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.07% | 92.94% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.06% | 91.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.04% | 95.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.44% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.35% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.00% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.57% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 378619 |
| LOTUS | LTS0182700 |
| wikiData | Q105251236 |