(12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
| Internal ID | 45d20e40-fff0-46bb-ba82-5226be3b2b04 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine |
| SMILES (Canonical) | C1CCN2CCC3=C(C2C1)NC4=CC=CC=C34 |
| SMILES (Isomeric) | C1CCN2CCC3=C([C@H]2C1)NC4=CC=CC=C34 |
| InChI | InChI=1S/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2/t14-/m1/s1 |
| InChI Key | OURDZMSSMGUMKR-CQSZACIVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18N2 |
| Molecular Weight | 226.32 g/mol |
| Exact Mass | 226.146998583 g/mol |
| Topological Polar Surface Area (TPSA) | 19.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine](https://plantaedb.com/storage/docs/compounds/2023/11/12br-1234671212b-octahydroindolo23-aquinolizine.jpg "2D Structure of (12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.9417 | 94.17% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5801 | 58.01% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6366 | 63.66% |
| P-glycoprotein inhibitior | - | 0.9730 | 97.30% |
| P-glycoprotein substrate | - | 0.7807 | 78.07% |
| CYP3A4 substrate | + | 0.5458 | 54.58% |
| CYP2C9 substrate | + | 0.8117 | 81.17% |
| CYP2D6 substrate | + | 0.7154 | 71.54% |
| CYP3A4 inhibition | - | 0.8583 | 85.83% |
| CYP2C9 inhibition | - | 0.8913 | 89.13% |
| CYP2C19 inhibition | - | 0.8441 | 84.41% |
| CYP2D6 inhibition | + | 0.8453 | 84.53% |
| CYP1A2 inhibition | + | 0.7110 | 71.10% |
| CYP2C8 inhibition | - | 0.7589 | 75.89% |
| CYP inhibitory promiscuity | + | 0.6252 | 62.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7632 | 76.32% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | - | 0.5630 | 56.30% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8214 | 82.14% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9037 | 90.37% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6065 | 60.65% |
| Acute Oral Toxicity (c) | III | 0.6345 | 63.45% |
| Estrogen receptor binding | - | 0.6010 | 60.10% |
| Androgen receptor binding | - | 0.5347 | 53.47% |
| Thyroid receptor binding | - | 0.7259 | 72.59% |
| Glucocorticoid receptor binding | - | 0.8238 | 82.38% |
| Aromatase binding | - | 0.7936 | 79.36% |
| PPAR gamma | + | 0.5343 | 53.43% |
| Honey bee toxicity | - | 0.9328 | 93.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7080 | 70.80% |
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 | 95.67% | 89.76% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.71% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.28% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.80% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.61% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.67% | 88.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.33% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.48% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.91% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.86% | 93.99% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.47% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.90% | 93.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.72% | 92.98% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.99% | 96.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.99% | 91.43% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.53% | 97.64% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.21% | 92.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.04% | 90.08% |
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 | 12332293 |
| LOTUS | LTS0065311 |
| wikiData | Q105200367 |