(1R)-1-quinolin-8-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
| Internal ID | a34761b8-24ae-4f93-a3ba-af077a05e334 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1R)-1-quinolin-8-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17N3/c1-2-9-17-14(7-1)15-10-12-22-19(20(15)23-17)16-8-3-5-13-6-4-11-21-18(13)16/h1-9,11,19,22-23H,10,12H2/t19-/m1/s1 |
| InChI Key | MFLKAHOBCOBBJX-LJQANCHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H17N3 |
| Molecular Weight | 299.40 g/mol |
| Exact Mass | 299.142247555 g/mol |
| Topological Polar Surface Area (TPSA) | 40.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R)-1-quinolin-8-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/1r-1-quinolin-8-yl-2349-tetrahydro-1h-pyrido34-bindole.jpg "2D Structure of (1R)-1-quinolin-8-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.6230 | 62.30% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.5062 | 50.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8493 | 84.93% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6822 | 68.22% |
| CYP3A4 substrate | + | 0.6052 | 60.52% |
| CYP2C9 substrate | - | 0.6129 | 61.29% |
| CYP2D6 substrate | + | 0.5997 | 59.97% |
| CYP3A4 inhibition | - | 0.6170 | 61.70% |
| CYP2C9 inhibition | - | 0.8883 | 88.83% |
| CYP2C19 inhibition | + | 0.6571 | 65.71% |
| CYP2D6 inhibition | + | 0.8421 | 84.21% |
| CYP1A2 inhibition | + | 0.6736 | 67.36% |
| CYP2C8 inhibition | + | 0.5680 | 56.80% |
| CYP inhibitory promiscuity | - | 0.5637 | 56.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7768 | 77.68% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9789 | 97.89% |
| Skin irritation | - | 0.6562 | 65.62% |
| Skin corrosion | - | 0.8853 | 88.53% |
| Ames mutagenesis | + | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8877 | 88.77% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5724 | 57.24% |
| Acute Oral Toxicity (c) | III | 0.5742 | 57.42% |
| Estrogen receptor binding | + | 0.9591 | 95.91% |
| Androgen receptor binding | + | 0.7536 | 75.36% |
| Thyroid receptor binding | + | 0.7288 | 72.88% |
| Glucocorticoid receptor binding | + | 0.6527 | 65.27% |
| Aromatase binding | + | 0.8541 | 85.41% |
| PPAR gamma | + | 0.8349 | 83.49% |
| Honey bee toxicity | - | 0.8720 | 87.20% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6689 | 66.89% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.17% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.90% | 88.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.10% | 95.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 92.63% | 95.71% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 92.45% | 96.42% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.09% | 92.98% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 91.70% | 85.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.42% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.00% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.79% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.49% | 93.99% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.39% | 95.51% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.43% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.01% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.54% | 94.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.50% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.06% | 94.75% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 85.68% | 93.53% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.62% | 92.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.60% | 89.44% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.44% | 96.67% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 84.59% | 96.06% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.46% | 91.49% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 82.75% | 96.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.54% | 97.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.28% | 93.10% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.29% | 85.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.12% | 93.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
| CHEMBL3706 | P78536 | ADAM17 | 80.39% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 929257 |
| LOTUS | LTS0173626 |
| wikiData | Q105162824 |