1-(3-propylphenyl)-9H-pyrido[3,4-b]indole
| Internal ID | 8f722248-e9c9-4489-9476-5f2bd6713e12 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-(3-propylphenyl)-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18N2/c1-2-6-14-7-5-8-15(13-14)19-20-17(11-12-21-19)16-9-3-4-10-18(16)22-20/h3-5,7-13,22H,2,6H2,1H3 |
| InChI Key | WISHAHVIQZDSHU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18N2 |
| Molecular Weight | 286.40 g/mol |
| Exact Mass | 286.146998583 g/mol |
| Topological Polar Surface Area (TPSA) | 28.70 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| InChI=1/C20H18N2/c1-2-6-14-7-5-8-15(13-14)19-20-17(11-12-21-19)16-9-3-4-10-18(16)22-20/h3-5,7-13,22H,2,6H2,1H |
![2D Structure of 1-(3-propylphenyl)-9H-pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/1-3-propylphenyl-9h-pyrido34-bindole.jpg "2D Structure of 1-(3-propylphenyl)-9H-pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5824 | 58.24% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9312 | 93.12% |
| P-glycoprotein inhibitior | - | 0.5398 | 53.98% |
| P-glycoprotein substrate | + | 0.6570 | 65.70% |
| CYP3A4 substrate | + | 0.5709 | 57.09% |
| CYP2C9 substrate | - | 0.8229 | 82.29% |
| CYP2D6 substrate | + | 0.3566 | 35.66% |
| CYP3A4 inhibition | - | 0.5249 | 52.49% |
| CYP2C9 inhibition | - | 0.6556 | 65.56% |
| CYP2C19 inhibition | - | 0.5708 | 57.08% |
| CYP2D6 inhibition | - | 0.6473 | 64.73% |
| CYP1A2 inhibition | + | 0.9372 | 93.72% |
| CYP2C8 inhibition | + | 0.9011 | 90.11% |
| CYP inhibitory promiscuity | + | 0.8647 | 86.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6407 | 64.07% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.7075 | 70.75% |
| Skin irritation | - | 0.6560 | 65.60% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8509 | 85.09% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8047 | 80.47% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8400 | 84.00% |
| Acute Oral Toxicity (c) | III | 0.6396 | 63.96% |
| Estrogen receptor binding | + | 0.9518 | 95.18% |
| Androgen receptor binding | + | 0.8753 | 87.53% |
| Thyroid receptor binding | + | 0.8077 | 80.77% |
| Glucocorticoid receptor binding | + | 0.9018 | 90.18% |
| Aromatase binding | + | 0.8800 | 88.00% |
| PPAR gamma | + | 0.8303 | 83.03% |
| Honey bee toxicity | - | 0.9241 | 92.41% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7205 | 72.05% |
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 | 99.98% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.86% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 95.32% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.40% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.43% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.07% | 91.71% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 90.97% | 96.42% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.03% | 95.93% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.59% | 97.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.50% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.87% | 93.99% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.36% | 92.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.30% | 87.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.30% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.47% | 94.73% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 85.22% | 85.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.29% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.19% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.86% | 99.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.22% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.50% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.09% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.02% | 94.03% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.72% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.67% | 95.50% |
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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| PubChem | 11077007 |
| LOTUS | LTS0063000 |
| wikiData | Q105306471 |