Nitricquinomycin C
| Internal ID | 55c47641-43da-45eb-94cf-1da5a05d7e13 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 1-acetyl-6-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione |
| SMILES (Canonical) | CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(NC(=C4C3=O)C)C(=O)C)O)N(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(NC(=C4C3=O)C)C(=O)C)O)N(C)C)O |
| InChI | InChI=1S/C23H26N2O6/c1-9-16-18(19(24-9)10(2)26)22(29)13-7-6-12(21(28)17(13)23(16)30)15-8-14(25(4)5)20(27)11(3)31-15/h6-7,11,14-15,20,24,27-28H,8H2,1-5H3/t11-,14-,15-,20-/m1/s1 |
| InChI Key | LGKHMBXASBNFBM-SGZGXEQCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26N2O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.17908655 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| RefChem:166068 |
| CHEBI:226767 |
| 1-acetyl-6-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-3-methyl-2H-benzo[]isoindole-4,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9208 | 92.08% |
| Caco-2 | - | 0.6161 | 61.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5204 | 52.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8605 | 86.05% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8279 | 82.79% |
| BSEP inhibitior | + | 0.6570 | 65.70% |
| P-glycoprotein inhibitior | - | 0.6054 | 60.54% |
| P-glycoprotein substrate | + | 0.6911 | 69.11% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.7082 | 70.82% |
| CYP3A4 inhibition | - | 0.8259 | 82.59% |
| CYP2C9 inhibition | - | 0.8202 | 82.02% |
| CYP2C19 inhibition | - | 0.7240 | 72.40% |
| CYP2D6 inhibition | - | 0.8028 | 80.28% |
| CYP1A2 inhibition | - | 0.6169 | 61.69% |
| CYP2C8 inhibition | - | 0.7586 | 75.86% |
| CYP inhibitory promiscuity | - | 0.7855 | 78.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5130 | 51.30% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9440 | 94.40% |
| Skin irritation | - | 0.8101 | 81.01% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6378 | 63.78% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7287 | 72.87% |
| Acute Oral Toxicity (c) | III | 0.5802 | 58.02% |
| Estrogen receptor binding | + | 0.7118 | 71.18% |
| Androgen receptor binding | + | 0.5854 | 58.54% |
| Thyroid receptor binding | + | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | + | 0.7364 | 73.64% |
| Aromatase binding | + | 0.6666 | 66.66% |
| PPAR gamma | + | 0.6136 | 61.36% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7147 | 71.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.91% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.42% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.70% | 95.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.95% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.07% | 98.59% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.18% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.49% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.25% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.48% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.22% | 83.10% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.66% | 85.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.64% | 96.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.14% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682232 |
| LOTUS | LTS0155468 |
| wikiData | Q105151416 |