plakinidine D
| Internal ID | f6ead283-96d4-4d16-8b47-71519c34c73f |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | 8-amino-3,10,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,7,9(20),11,13,15,17-octaen-6-one |
| SMILES (Canonical) | C1CN=C2C(=C(C3=C4C2=NC5=CC=CC=C5C4=CN3)N)C1=O |
| SMILES (Isomeric) | C1CN=C2C(=C(C3=C4C2=NC5=CC=CC=C5C4=CN3)N)C1=O |
| InChI | InChI=1S/C17H12N4O/c18-14-13-11(22)5-6-19-16(13)17-12-9(7-20-15(12)14)8-3-1-2-4-10(8)21-17/h1-4,7,20H,5-6,18H2 |
| InChI Key | QQPQQVARYKXOPK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H12N4O |
| Molecular Weight | 288.30 g/mol |
| Exact Mass | 288.10111102 g/mol |
| Topological Polar Surface Area (TPSA) | 84.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL512403 |
| 8-amino-3,10,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,7,9(20),11,13,15,17-octaen-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.5151 | 51.51% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.4104 | 41.04% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6823 | 68.23% |
| P-glycoprotein inhibitior | - | 0.7402 | 74.02% |
| P-glycoprotein substrate | - | 0.7155 | 71.55% |
| CYP3A4 substrate | + | 0.5828 | 58.28% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.7805 | 78.05% |
| CYP3A4 inhibition | - | 0.6925 | 69.25% |
| CYP2C9 inhibition | - | 0.8946 | 89.46% |
| CYP2C19 inhibition | - | 0.8374 | 83.74% |
| CYP2D6 inhibition | - | 0.7215 | 72.15% |
| CYP1A2 inhibition | + | 0.7876 | 78.76% |
| CYP2C8 inhibition | - | 0.6575 | 65.75% |
| CYP inhibitory promiscuity | - | 0.6946 | 69.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9862 | 98.62% |
| Skin irritation | - | 0.7403 | 74.03% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4512 | 45.12% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5419 | 54.19% |
| Acute Oral Toxicity (c) | III | 0.6085 | 60.85% |
| Estrogen receptor binding | + | 0.9007 | 90.07% |
| Androgen receptor binding | + | 0.6750 | 67.50% |
| Thyroid receptor binding | + | 0.7440 | 74.40% |
| Glucocorticoid receptor binding | + | 0.8827 | 88.27% |
| Aromatase binding | + | 0.8112 | 81.12% |
| PPAR gamma | + | 0.9239 | 92.39% |
| Honey bee toxicity | - | 0.8126 | 81.26% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.8742 | 87.42% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.12% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.98% | 80.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.49% | 97.09% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 87.75% | 95.48% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.23% | 93.99% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 86.91% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.08% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.87% | 95.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.21% | 80.96% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.48% | 97.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.80% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.72% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.24% | 96.09% |
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 | 10589419 |
| LOTUS | LTS0014545 |
| wikiData | Q105225980 |