2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]isoindoline-1,3-dione
| Internal ID | 636d2e78-22d3-4164-9b93-89a39fbb8533 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]isoindole-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H21N3O2/c26-21-16-7-1-2-8-17(16)22(27)25(21)13-5-10-19-20-15(11-12-23-19)14-6-3-4-9-18(14)24-20/h1-4,6-9,19,23-24H,5,10-13H2 |
| InChI Key | AEHPJWOORSYVKG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H21N3O2 |
| Molecular Weight | 359.40 g/mol |
| Exact Mass | 359.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]isoindoline-1,3-dione |
![2D Structure of 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]isoindoline-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-2349-tetrahydro-1h-pyrido34-bindol-1-ylpropylisoindoline-13-dione.jpg "2D Structure of 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]isoindoline-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9596 | 95.96% |
| Caco-2 | - | 0.7676 | 76.76% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5121 | 51.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6564 | 65.64% |
| BSEP inhibitior | + | 0.8683 | 86.83% |
| P-glycoprotein inhibitior | + | 0.6595 | 65.95% |
| P-glycoprotein substrate | - | 0.5072 | 50.72% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4001 | 40.01% |
| CYP3A4 inhibition | + | 0.6977 | 69.77% |
| CYP2C9 inhibition | - | 0.7966 | 79.66% |
| CYP2C19 inhibition | - | 0.7628 | 76.28% |
| CYP2D6 inhibition | - | 0.7359 | 73.59% |
| CYP1A2 inhibition | + | 0.6638 | 66.38% |
| CYP2C8 inhibition | - | 0.7847 | 78.47% |
| CYP inhibitory promiscuity | - | 0.5668 | 56.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6700 | 67.00% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9840 | 98.40% |
| Skin irritation | - | 0.8019 | 80.19% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8668 | 86.68% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6834 | 68.34% |
| Acute Oral Toxicity (c) | III | 0.5142 | 51.42% |
| Estrogen receptor binding | + | 0.7051 | 70.51% |
| Androgen receptor binding | + | 0.5859 | 58.59% |
| Thyroid receptor binding | - | 0.5235 | 52.35% |
| Glucocorticoid receptor binding | - | 0.6485 | 64.85% |
| Aromatase binding | - | 0.6518 | 65.18% |
| PPAR gamma | + | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.8709 | 87.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4274 | 42.74% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.34% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.42% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.71% | 98.59% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.38% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.36% | 94.75% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.05% | 96.31% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.54% | 88.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 87.45% | 95.51% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.82% | 93.40% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.58% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.08% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.81% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.35% | 92.67% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 84.28% | 93.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.97% | 90.08% |
| CHEMBL240 | Q12809 | HERG | 83.47% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.61% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.97% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54671809 |
| LOTUS | LTS0197031 |
| wikiData | Q104910074 |