Nocardione A
| Internal ID | beae37af-63e0-411f-b5ad-56e8ff04dd3d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (2S)-6-hydroxy-2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione |
| SMILES (Canonical) | CC1CC2=C(O1)C3=C(C(=CC=C3)O)C(=O)C2=O |
| SMILES (Isomeric) | C[C@H]1CC2=C(O1)C3=C(C(=CC=C3)O)C(=O)C2=O |
| InChI | InChI=1S/C13H10O4/c1-6-5-8-11(15)12(16)10-7(13(8)17-6)3-2-4-9(10)14/h2-4,6,14H,5H2,1H3/t6-/m0/s1 |
| InChI Key | FTSDAQTXFRWHEN-LURJTMIESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H10O4 |
| Molecular Weight | 230.22 g/mol |
| Exact Mass | 230.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEBI:66634 |
| (2S)-6-hydroxy-2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione |
| (2S)-6-hydroxy-2-methyl-2,3-dihydronaphtho[1,2-b]furan-4,5-dione |
| (2S)-6-hydroxy-2-methyl-2,3-dihydrobenzo(g)(1)benzofuran-4,5-dione |
| (2S)-6-hydroxy-2-methyl-2,3-dihydronaphtho(1,2-b)furan-4,5-dione |
| RefChem:166284 |
| (S)-(-)-nocardione A |
| SCHEMBL31177969 |
| Q27135254 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5416 | 54.16% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7172 | 71.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9155 | 91.55% |
| OATP1B3 inhibitior | + | 0.9727 | 97.27% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein substrate | - | 0.8575 | 85.75% |
| CYP3A4 substrate | + | 0.5213 | 52.13% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.8584 | 85.84% |
| CYP2C9 inhibition | + | 0.7465 | 74.65% |
| CYP2C19 inhibition | - | 0.5171 | 51.71% |
| CYP2D6 inhibition | - | 0.8504 | 85.04% |
| CYP1A2 inhibition | + | 0.8980 | 89.80% |
| CYP2C8 inhibition | - | 0.9187 | 91.87% |
| CYP inhibitory promiscuity | + | 0.6813 | 68.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.4234 | 42.34% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | + | 0.5882 | 58.82% |
| Skin irritation | - | 0.5708 | 57.08% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | + | 0.7463 | 74.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7888 | 78.88% |
| Micronuclear | + | 0.7159 | 71.59% |
| Hepatotoxicity | + | 0.7409 | 74.09% |
| skin sensitisation | - | 0.5497 | 54.97% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.2961 | 29.61% |
| Estrogen receptor binding | + | 0.8229 | 82.29% |
| Androgen receptor binding | + | 0.6447 | 64.47% |
| Thyroid receptor binding | - | 0.6641 | 66.41% |
| Glucocorticoid receptor binding | - | 0.7529 | 75.29% |
| Aromatase binding | - | 0.7656 | 76.56% |
| PPAR gamma | + | 0.6060 | 60.60% |
| Honey bee toxicity | - | 0.9668 | 96.68% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.99% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.36% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.73% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.95% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.54% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.96% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.76% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.10% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.84% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.42% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.08% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.20% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.50% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
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 | 11470243 |
| LOTUS | LTS0182764 |
| wikiData | Q27135254 |