Plakinidine C
| Internal ID | 5680d895-9e72-4453-b15c-62b42a89c8b8 |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | 8-(methylamino)-3,10,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,7,9,11,13,15,17-nonaen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12N4O/c1-19-15-14-12(23)6-7-20-17(14)18-13-10(8-21-16(13)15)9-4-2-3-5-11(9)22-18/h2-8,19,22H,1H3 |
| InChI Key | RSEOKEPPJSXZTK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H12N4O |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.10111102 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL8132961 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6154 | 61.54% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5995 | 59.95% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8765 | 87.65% |
| P-glycoprotein inhibitior | - | 0.6984 | 69.84% |
| P-glycoprotein substrate | - | 0.5997 | 59.97% |
| CYP3A4 substrate | + | 0.5996 | 59.96% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | + | 0.5539 | 55.39% |
| CYP2C9 inhibition | - | 0.9020 | 90.20% |
| CYP2C19 inhibition | - | 0.7530 | 75.30% |
| CYP2D6 inhibition | + | 0.5821 | 58.21% |
| CYP1A2 inhibition | + | 0.8810 | 88.10% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.8299 | 82.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9523 | 95.23% |
| Carcinogenicity (trinary) | Danger | 0.3812 | 38.12% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.7603 | 76.03% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4876 | 48.76% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9256 | 92.56% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5600 | 56.00% |
| Acute Oral Toxicity (c) | III | 0.7233 | 72.33% |
| Estrogen receptor binding | + | 0.9477 | 94.77% |
| Androgen receptor binding | + | 0.8267 | 82.67% |
| Thyroid receptor binding | + | 0.7603 | 76.03% |
| Glucocorticoid receptor binding | + | 0.9012 | 90.12% |
| Aromatase binding | + | 0.8626 | 86.26% |
| PPAR gamma | + | 0.8564 | 85.64% |
| Honey bee toxicity | - | 0.8420 | 84.20% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.7273 | 72.73% |
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 | 98.43% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.56% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.46% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.66% | 85.30% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.23% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.73% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 91.62% | 95.72% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.65% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.30% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.76% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.90% | 90.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.32% | 97.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.91% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.27% | 92.97% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.38% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.64% | 94.73% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.06% | 92.67% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.36% | 96.47% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 84.34% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.15% | 94.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.94% | 95.48% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 82.84% | 95.50% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 82.58% | 97.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.00% | 96.67% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.96% | 96.39% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.80% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.20% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.86% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135706810 |
| LOTUS | LTS0254544 |
| wikiData | Q105244596 |