Cystodytin D
| Internal ID | 85d4687a-3b13-459d-9fe7-32e5474824b4 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridones > Pyrido[2,3,4-kl]acridones |
| IUPAC Name | N-[2-hydroxy-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]-3-methylbut-2-enamide |
| SMILES (Canonical) | CC(=CC(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O)C |
| SMILES (Isomeric) | CC(=CC(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O)C |
| InChI | InChI=1S/C22H19N3O3/c1-12(2)9-19(28)24-11-18(27)15-10-17(26)22-20-14(7-8-23-22)13-5-3-4-6-16(13)25-21(15)20/h3-10,18,27H,11H2,1-2H3,(H,24,28) |
| InChI Key | ANJZOYDQOAVRCX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H19N3O3 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.14264148 g/mol |
| Topological Polar Surface Area (TPSA) | 92.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:65710 |
| N-[2-hydroxy-2-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl]-3-methylbut-2-enamide |
| CHEMBL489143 |
| Q27134195 |
| N-[2-hydroxy-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]-3-methylbut-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.8339 | 83.39% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8291 | 82.91% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.8454 | 84.54% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8929 | 89.29% |
| P-glycoprotein inhibitior | + | 0.5744 | 57.44% |
| P-glycoprotein substrate | - | 0.6114 | 61.14% |
| CYP3A4 substrate | + | 0.6239 | 62.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.6411 | 64.11% |
| CYP2C9 inhibition | + | 0.5738 | 57.38% |
| CYP2C19 inhibition | - | 0.6234 | 62.34% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.6511 | 65.11% |
| CYP2C8 inhibition | + | 0.6909 | 69.09% |
| CYP inhibitory promiscuity | - | 0.8116 | 81.16% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9788 | 97.88% |
| Skin irritation | - | 0.8282 | 82.82% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6855 | 68.55% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8729 | 87.29% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7591 | 75.91% |
| Acute Oral Toxicity (c) | III | 0.6384 | 63.84% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | + | 0.7485 | 74.85% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.7165 | 71.65% |
| Aromatase binding | - | 0.5242 | 52.42% |
| PPAR gamma | + | 0.8857 | 88.57% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7178 | 71.78% |
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 | 99.85% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.40% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.64% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 90.71% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.07% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.05% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 86.11% | 88.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.13% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.51% | 98.59% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.24% | 95.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.59% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.46% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.47% | 83.82% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.35% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.22% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23427217 |
| LOTUS | LTS0258205 |
| wikiData | Q27134195 |