Nitricquinomycin A
| Internal ID | 3e4f589d-5eb8-4a58-ab2b-74b9604f26c6 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O5/c1-9-16-13(8-22-9)19(25)12-6-5-11(20(26)17(12)21(16)27)15-7-14(23(3)4)18(24)10(2)28-15/h5-6,8,10,14-15,18,22,24,26H,7H2,1-4H3/t10-,14-,15-,18-/m1/s1 |
| InChI Key | SEPWUUNVYBRJCB-YVLZZHOMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24N2O5 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9208 | 92.08% |
| Caco-2 | - | 0.5292 | 52.92% |
| 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 | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8279 | 82.79% |
| BSEP inhibitior | + | 0.8234 | 82.34% |
| P-glycoprotein inhibitior | - | 0.6886 | 68.86% |
| P-glycoprotein substrate | + | 0.6168 | 61.68% |
| CYP3A4 substrate | + | 0.6545 | 65.45% |
| CYP2C9 substrate | - | 0.5935 | 59.35% |
| CYP2D6 substrate | - | 0.6921 | 69.21% |
| 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 | - | 0.8240 | 82.40% |
| CYP inhibitory promiscuity | - | 0.7855 | 78.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5130 | 51.30% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9581 | 95.81% |
| Skin irritation | - | 0.8101 | 81.01% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4717 | 47.17% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7844 | 78.44% |
| Acute Oral Toxicity (c) | III | 0.5802 | 58.02% |
| Estrogen receptor binding | + | 0.5336 | 53.36% |
| Androgen receptor binding | - | 0.5301 | 53.01% |
| Thyroid receptor binding | + | 0.6351 | 63.51% |
| Glucocorticoid receptor binding | + | 0.7555 | 75.55% |
| Aromatase binding | + | 0.6855 | 68.55% |
| PPAR gamma | + | 0.5712 | 57.12% |
| Honey bee toxicity | - | 0.8662 | 86.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 98.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.29% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.49% | 95.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.92% | 83.10% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.45% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.01% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.58% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.75% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.51% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.07% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.23% | 96.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.79% | 85.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.29% | 96.21% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 80.84% | 96.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.27% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.12% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146682231 |
| LOTUS | LTS0259195 |
| wikiData | Q105251417 |