(14S)-oxoglyantrypine
| Internal ID | 1eac5f89-5147-4fe8-847b-7faff386e38b |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (4S)-4-(1H-indol-3-ylmethyl)-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=O)C4=NC5=CC=CC=C5C(=O)N34 |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)NC(=O)C4=NC5=CC=CC=C5C(=O)N34 |
| InChI | InChI=1S/C20H14N4O3/c25-18-16(9-11-10-21-14-7-3-1-5-12(11)14)24-17(19(26)23-18)22-15-8-4-2-6-13(15)20(24)27/h1-8,10,16,21H,9H2,(H,23,25,26)/t16-/m0/s1 |
| InChI Key | PRYGKAJEGXTQNF-INIZCTEOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H14N4O3 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10659032 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL2386530 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.6956 | 69.56% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7977 | 79.77% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8032 | 80.32% |
| BSEP inhibitior | + | 0.8512 | 85.12% |
| P-glycoprotein inhibitior | - | 0.7398 | 73.98% |
| P-glycoprotein substrate | - | 0.7607 | 76.07% |
| CYP3A4 substrate | + | 0.6092 | 60.92% |
| CYP2C9 substrate | - | 0.7551 | 75.51% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.6431 | 64.31% |
| CYP2C9 inhibition | - | 0.7675 | 76.75% |
| CYP2C19 inhibition | - | 0.7888 | 78.88% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | - | 0.5848 | 58.48% |
| CYP2C8 inhibition | + | 0.5183 | 51.83% |
| CYP inhibitory promiscuity | - | 0.6024 | 60.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6691 | 66.91% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9939 | 99.39% |
| Skin irritation | - | 0.8549 | 85.49% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6947 | 69.47% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5694 | 56.94% |
| skin sensitisation | - | 0.9331 | 93.31% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6012 | 60.12% |
| Acute Oral Toxicity (c) | II | 0.5773 | 57.73% |
| Estrogen receptor binding | + | 0.7305 | 73.05% |
| Androgen receptor binding | - | 0.5723 | 57.23% |
| Thyroid receptor binding | - | 0.5920 | 59.20% |
| Glucocorticoid receptor binding | + | 0.6614 | 66.14% |
| Aromatase binding | - | 0.5153 | 51.53% |
| PPAR gamma | + | 0.6911 | 69.11% |
| Honey bee toxicity | - | 0.8499 | 84.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4948 | 49.48% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.82% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.66% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.07% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.51% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.06% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.05% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.60% | 94.75% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 90.64% | 96.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.85% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.69% | 91.49% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.63% | 97.64% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.52% | 92.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.45% | 90.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.98% | 92.67% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.95% | 96.39% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.72% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.79% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.14% | 90.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.28% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.93% | 93.99% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.65% | 95.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.97% | 88.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.08% | 89.44% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.00% | 91.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71725701 |
| LOTUS | LTS0157332 |
| wikiData | Q77421143 |