2-[3-(9H-pyrido[3,4-b]indol-1-yl)propyl]guanidine
| Internal ID | 1ec627b5-0bf5-49c4-922c-f9b62e89bed4 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 2-[3-(9H-pyrido[3,4-b]indol-1-yl)propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17N5/c16-15(17)19-8-3-6-13-14-11(7-9-18-13)10-4-1-2-5-12(10)20-14/h1-2,4-5,7,9,20H,3,6,8H2,(H4,16,17,19) |
| InChI Key | KZIBFBLFUXMPFG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H17N5 |
| Molecular Weight | 267.33 g/mol |
| Exact Mass | 267.14839556 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[3-(9H-pyrido[3,4-b]indol-1-yl)propyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-9h-pyrido34-bindol-1-ylpropylguanidine.jpg "2D Structure of 2-[3-(9H-pyrido[3,4-b]indol-1-yl)propyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.5416 | 54.16% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4177 | 41.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | + | 0.5800 | 58.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5888 | 58.88% |
| P-glycoprotein inhibitior | - | 0.7601 | 76.01% |
| P-glycoprotein substrate | - | 0.5260 | 52.60% |
| CYP3A4 substrate | + | 0.5115 | 51.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3517 | 35.17% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.9471 | 94.71% |
| CYP2C19 inhibition | - | 0.9395 | 93.95% |
| CYP2D6 inhibition | - | 0.6265 | 62.65% |
| CYP1A2 inhibition | - | 0.7672 | 76.72% |
| CYP2C8 inhibition | + | 0.7381 | 73.81% |
| CYP inhibitory promiscuity | - | 0.9012 | 90.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6539 | 65.39% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9427 | 94.27% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.8946 | 89.46% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6893 | 68.93% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6574 | 65.74% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7436 | 74.36% |
| Acute Oral Toxicity (c) | III | 0.6249 | 62.49% |
| Estrogen receptor binding | + | 0.9059 | 90.59% |
| Androgen receptor binding | + | 0.7137 | 71.37% |
| Thyroid receptor binding | + | 0.8027 | 80.27% |
| Glucocorticoid receptor binding | + | 0.7706 | 77.06% |
| Aromatase binding | + | 0.7537 | 75.37% |
| PPAR gamma | + | 0.8553 | 85.53% |
| Honey bee toxicity | - | 0.9456 | 94.56% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8000 | 80.00% |
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 | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.20% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.53% | 91.49% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.27% | 87.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.21% | 97.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 89.44% | 93.24% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.81% | 93.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.23% | 94.62% |
| CHEMBL240 | Q12809 | HERG | 84.76% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.27% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.72% | 88.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.81% | 91.71% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.73% | 97.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.58% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.38% | 89.00% |
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 | 54669867 |
| LOTUS | LTS0211078 |
| wikiData | Q105148163 |