Alpkinidine
| Internal ID | 62aaa473-b02d-4b94-a3c7-de5586e1b50a |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | 6-hydroxy-5,10-dimethyl-5,10,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1,3,6,9(20),12,14,16,18-octaene-8,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H13N3O3/c1-21-8-7-10-13(18(21)24)17(23)16-14-12(19(25)22(16)2)9-5-3-4-6-11(9)20-15(10)14/h3-8,24H,1-2H3 |
| InChI Key | FNAXJBORRPAWON-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H13N3O3 |
| Molecular Weight | 331.30 g/mol |
| Exact Mass | 331.09569129 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9692 | 96.92% |
| Caco-2 | + | 0.7856 | 78.56% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.7049 | 70.49% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4597 | 45.97% |
| P-glycoprotein inhibitior | - | 0.8217 | 82.17% |
| P-glycoprotein substrate | - | 0.7590 | 75.90% |
| CYP3A4 substrate | + | 0.5570 | 55.70% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.7116 | 71.16% |
| CYP2C19 inhibition | - | 0.7668 | 76.68% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.6850 | 68.50% |
| CYP2C8 inhibition | + | 0.5265 | 52.65% |
| CYP inhibitory promiscuity | - | 0.7906 | 79.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5405 | 54.05% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | - | 0.8727 | 87.27% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8144 | 81.44% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9433 | 94.33% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5763 | 57.63% |
| Acute Oral Toxicity (c) | III | 0.7124 | 71.24% |
| Estrogen receptor binding | + | 0.8412 | 84.12% |
| Androgen receptor binding | + | 0.7823 | 78.23% |
| Thyroid receptor binding | + | 0.6956 | 69.56% |
| Glucocorticoid receptor binding | + | 0.9213 | 92.13% |
| Aromatase binding | + | 0.7305 | 73.05% |
| PPAR gamma | + | 0.7919 | 79.19% |
| Honey bee toxicity | - | 0.9046 | 90.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4100 | 41.00% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.94% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.75% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.57% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 92.32% | 96.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.04% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 90.55% | 96.47% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 89.91% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.31% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.81% | 97.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.43% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.49% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.72% | 93.65% |
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 | 135504679 |
| LOTUS | LTS0216521 |
| wikiData | Q104998190 |