Nocardiopyrone A
| Internal ID | 832be01b-31ce-4d16-ba28-cd56a7f3ed69 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9(2)6-7-13-12(8-10(3)4)14(16)11(5)15(17)18-13/h9-10,16H,6-8H2,1-5H3 |
| InChI Key | XVOAYCHGIJVAFJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)-2h-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | + | 0.8912 | 89.12% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8686 | 86.86% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.7832 | 78.32% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7226 | 72.26% |
| P-glycoprotein inhibitior | - | 0.8219 | 82.19% |
| P-glycoprotein substrate | - | 0.8804 | 88.04% |
| CYP3A4 substrate | - | 0.5349 | 53.49% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.7332 | 73.32% |
| CYP2C9 inhibition | - | 0.6440 | 64.40% |
| CYP2C19 inhibition | - | 0.6183 | 61.83% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | - | 0.5849 | 58.49% |
| CYP2C8 inhibition | - | 0.9548 | 95.48% |
| CYP inhibitory promiscuity | - | 0.9147 | 91.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8815 | 88.15% |
| Carcinogenicity (trinary) | Non-required | 0.7267 | 72.67% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.5868 | 58.68% |
| Skin irritation | - | 0.7104 | 71.04% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5427 | 54.27% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6014 | 60.14% |
| skin sensitisation | - | 0.6899 | 68.99% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5133 | 51.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7776 | 77.76% |
| Acute Oral Toxicity (c) | III | 0.6398 | 63.98% |
| Estrogen receptor binding | - | 0.6197 | 61.97% |
| Androgen receptor binding | + | 0.5515 | 55.15% |
| Thyroid receptor binding | + | 0.6337 | 63.37% |
| Glucocorticoid receptor binding | + | 0.5377 | 53.77% |
| Aromatase binding | - | 0.6433 | 64.33% |
| PPAR gamma | + | 0.7296 | 72.96% |
| Honey bee toxicity | - | 0.9558 | 95.58% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 96.30% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.48% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.16% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.75% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.12% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.80% | 83.57% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.29% | 95.52% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.60% | 89.63% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.53% | 95.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.41% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.30% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.78% | 99.15% |
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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| PubChem | 71522041 |
| LOTUS | LTS0100245 |
| wikiData | Q75063165 |