(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
| Internal ID | 5bbc345d-cc30-44f0-ba63-7d5f4dfc545e |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16)/t11-/m1/s1 |
| InChI Key | XGCIVVYTCDKDLC-LLVKDONJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12N2O2 |
| Molecular Weight | 216.24 g/mol |
| Exact Mass | 216.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/1r-2349-tetrahydro-1h-pyrido34-bindol-2-ium-1-carboxylate.jpg "2D Structure of (1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.6205 | 62.05% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4022 | 40.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9207 | 92.07% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9215 | 92.15% |
| CYP3A4 substrate | + | 0.5441 | 54.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7882 | 78.82% |
| CYP3A4 inhibition | - | 0.8379 | 83.79% |
| CYP2C9 inhibition | - | 0.9207 | 92.07% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.6398 | 63.98% |
| CYP1A2 inhibition | + | 0.5110 | 51.10% |
| CYP2C8 inhibition | - | 0.7279 | 72.79% |
| CYP inhibitory promiscuity | - | 0.9248 | 92.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7165 | 71.65% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7810 | 78.10% |
| Acute Oral Toxicity (c) | III | 0.4928 | 49.28% |
| Estrogen receptor binding | - | 0.7402 | 74.02% |
| Androgen receptor binding | + | 0.5788 | 57.88% |
| Thyroid receptor binding | - | 0.6260 | 62.60% |
| Glucocorticoid receptor binding | - | 0.6100 | 61.00% |
| Aromatase binding | + | 0.5260 | 52.60% |
| PPAR gamma | + | 0.8078 | 80.78% |
| Honey bee toxicity | - | 0.9237 | 92.37% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8334 | 83.34% |
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 | 96.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.59% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.16% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.67% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.02% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.50% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.72% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 80.58% | 89.76% |
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