(6aR,9R,10aR)-5-bromo-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
| Internal ID | f8ddfc3a-2d57-4db9-8ac7-66e11455ae92 |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives |
| IUPAC Name | (6aR,9R,10aR)-5-bromo-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19BrN2/c1-9-6-11-10-4-3-5-13-15(10)12(16(17)18-13)7-14(11)19(2)8-9/h3-5,9,11,14,18H,6-8H2,1-2H3/t9-,11-,14-/m1/s1 |
| InChI Key | FPGWUIMYQFVIIY-GLXFQSAKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19BrN2 |
| Molecular Weight | 319.24 g/mol |
| Exact Mass | 318.07316 g/mol |
| Topological Polar Surface Area (TPSA) | 19.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (6aR,9R,10aR)-5-bromo-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline](https://plantaedb.com/storage/docs/compounds/2023/11/6ar9r10ar-5-bromo-79-dimethyl-66a891010a-hexahydro-4h-indolo43-fgquinoline.jpg "2D Structure of (6aR,9R,10aR)-5-bromo-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.8445 | 84.45% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5777 | 57.77% |
| P-glycoprotein inhibitior | - | 0.9727 | 97.27% |
| P-glycoprotein substrate | + | 0.5277 | 52.77% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 0.6217 | 62.17% |
| CYP2D6 substrate | + | 0.5955 | 59.55% |
| CYP3A4 inhibition | + | 0.7798 | 77.98% |
| CYP2C9 inhibition | - | 0.8335 | 83.35% |
| CYP2C19 inhibition | - | 0.7792 | 77.92% |
| CYP2D6 inhibition | - | 0.7000 | 70.00% |
| CYP1A2 inhibition | + | 0.7568 | 75.68% |
| CYP2C8 inhibition | - | 0.7672 | 76.72% |
| CYP inhibitory promiscuity | - | 0.5088 | 50.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7359 | 73.59% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9975 | 99.75% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8962 | 89.62% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5512 | 55.12% |
| skin sensitisation | - | 0.8585 | 85.85% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6593 | 65.93% |
| Acute Oral Toxicity (c) | II | 0.5700 | 57.00% |
| Estrogen receptor binding | - | 0.4757 | 47.57% |
| Androgen receptor binding | + | 0.5517 | 55.17% |
| Thyroid receptor binding | - | 0.5069 | 50.69% |
| Glucocorticoid receptor binding | - | 0.4907 | 49.07% |
| Aromatase binding | - | 0.5909 | 59.09% |
| PPAR gamma | - | 0.6146 | 61.46% |
| Honey bee toxicity | - | 0.8963 | 89.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.01% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 94.83% | 95.88% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.59% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.71% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.61% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.81% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.74% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.81% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.13% | 82.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.33% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.62% | 85.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.54% | 91.49% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 81.23% | 81.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.38% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.04% | 96.39% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.03% | 95.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10336059 |
| LOTUS | LTS0268983 |
| wikiData | Q104999184 |