Nitricquinomycin B
| Internal ID | d7915856-6760-482f-a8f6-bed9a6cb59c2 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 1-acetyl-5-hydroxy-6-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-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)NC)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)NC)O |
| InChI | InChI=1S/C22H24N2O6/c1-8-15-17(18(24-8)9(2)25)21(28)12-6-5-11(20(27)16(12)22(15)29)14-7-13(23-4)19(26)10(3)30-14/h5-6,10,13-14,19,23-24,26-27H,7H2,1-4H3/t10-,13-,14-,19-/m1/s1 |
| InChI Key | ZRAWSUQCZRNTQZ-LFMWZXAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N2O6 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.16343649 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| RefChem:166067 |
| CHEBI:226757 |
| 1-acetyl-5-hydroxy-6-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methyl-2H-benzo[]isoindole-4,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9094 | 90.94% |
| Caco-2 | - | 0.7308 | 73.08% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.6639 | 66.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9361 | 93.61% |
| BSEP inhibitior | + | 0.6267 | 62.67% |
| P-glycoprotein inhibitior | - | 0.7067 | 70.67% |
| P-glycoprotein substrate | + | 0.6407 | 64.07% |
| CYP3A4 substrate | + | 0.6530 | 65.30% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.7453 | 74.53% |
| CYP3A4 inhibition | - | 0.8455 | 84.55% |
| CYP2C9 inhibition | - | 0.8036 | 80.36% |
| CYP2C19 inhibition | - | 0.8059 | 80.59% |
| CYP2D6 inhibition | - | 0.7665 | 76.65% |
| CYP1A2 inhibition | - | 0.7150 | 71.50% |
| CYP2C8 inhibition | - | 0.6349 | 63.49% |
| CYP inhibitory promiscuity | - | 0.8491 | 84.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5040 | 50.40% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9754 | 97.54% |
| Skin irritation | - | 0.8071 | 80.71% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.7572 | 75.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7263 | 72.63% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5613 | 56.13% |
| Acute Oral Toxicity (c) | III | 0.4987 | 49.87% |
| Estrogen receptor binding | + | 0.7340 | 73.40% |
| Androgen receptor binding | + | 0.5995 | 59.95% |
| Thyroid receptor binding | - | 0.4904 | 49.04% |
| Glucocorticoid receptor binding | + | 0.7351 | 73.51% |
| Aromatase binding | + | 0.5387 | 53.87% |
| PPAR gamma | + | 0.6121 | 61.21% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4334 | 43.34% |
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 | 98.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.11% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.95% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.85% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.74% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.14% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.31% | 83.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.93% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.09% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.47% | 96.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.75% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.44% | 95.64% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.40% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.62% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.75% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.42% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.23% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682230 |
| LOTUS | LTS0055680 |
| wikiData | Q105381855 |