Cystodytin J
| Internal ID | b2f315fc-2e3d-4a33-a73e-0f44612564c1 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridones > Pyrido[2,3,4-kl]acridones |
| IUPAC Name | N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide |
| SMILES (Canonical) | CC(=O)NCCC1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34 |
| SMILES (Isomeric) | CC(=O)NCCC1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34 |
| InChI | InChI=1S/C19H15N3O2/c1-11(23)20-8-6-12-10-16(24)19-17-14(7-9-21-19)13-4-2-3-5-15(13)22-18(12)17/h2-5,7,9-10H,6,8H2,1H3,(H,20,23) |
| InChI Key | KMNRTBJOBIPNKQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H15N3O2 |
| Molecular Weight | 317.30 g/mol |
| Exact Mass | 317.116426730 g/mol |
| Topological Polar Surface Area (TPSA) | 72.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Cystodytine J |
| 158734-25-9 |
| Acetamide, N-(2-(4-oxo-4H-pyrido(2,3,4-kl)acridin-6-yl)ethyl)- |
| N-(2-(4-Oxo-4H-pyrido(2,3,4-kl)acridin-6-yl)-ethyl)-acetamide |
| N-[2-(4-Oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)-ethyl]-acetamide |
| N-(2-(12-oxo-8,14-diazatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl)acetamide |
| N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide |
| RefChem:130279 |
| CHEMBL339820 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.7478 | 74.78% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5695 | 56.95% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9072 | 90.72% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8030 | 80.30% |
| P-glycoprotein inhibitior | - | 0.5803 | 58.03% |
| P-glycoprotein substrate | + | 0.5092 | 50.92% |
| CYP3A4 substrate | + | 0.6169 | 61.69% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.5705 | 57.05% |
| CYP2C9 inhibition | + | 0.6017 | 60.17% |
| CYP2C19 inhibition | + | 0.5929 | 59.29% |
| CYP2D6 inhibition | - | 0.7819 | 78.19% |
| CYP1A2 inhibition | + | 0.7996 | 79.96% |
| CYP2C8 inhibition | + | 0.6741 | 67.41% |
| CYP inhibitory promiscuity | + | 0.7961 | 79.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6338 | 63.38% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9947 | 99.47% |
| Skin irritation | - | 0.7934 | 79.34% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6925 | 69.25% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8520 | 85.20% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6544 | 65.44% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.7456 | 74.56% |
| Androgen receptor binding | + | 0.8341 | 83.41% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | + | 0.7413 | 74.13% |
| Aromatase binding | - | 0.5783 | 57.83% |
| PPAR gamma | + | 0.8773 | 87.73% |
| Honey bee toxicity | - | 0.9351 | 93.51% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8058 | 80.58% |
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 | 99.02% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.59% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.00% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.73% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.44% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.87% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.70% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.15% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.64% | 94.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.44% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.75% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.88% | 97.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.86% | 96.39% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.53% | 99.17% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.31% | 95.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.51% | 83.82% |
| CHEMBL240 | Q12809 | HERG | 82.46% | 89.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.43% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10403519 |
| LOTUS | LTS0249156 |
| wikiData | Q105143054 |