Nigerapyrone C
| Internal ID | 3b7e16f9-d5af-4e0d-93bd-ec181c017437 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one |
| SMILES (Canonical) | CC(=CC(=O)C)C=CC1=CC(=CC(=O)O1)OC |
| SMILES (Isomeric) | C/C(=C\C(=O)C)/C=C/C1=CC(=CC(=O)O1)OC |
| InChI | InChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3/b5-4+,9-6+ |
| InChI Key | LGJCELWOOPXKFE-HSKKLARCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14O4 |
| Molecular Weight | 234.25 g/mol |
| Exact Mass | 234.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one |
| CHEMBL1823131 |
| CHEBI:69258 |
| DTXSID001151311 |
| 1318240-74-2 |
| Q27137597 |
| 2H-Pyran-2-one, 4-methoxy-6-[(1E,3E)-3-methyl-5-oxo-1,3-hexadien-1-yl]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | + | 0.8854 | 88.54% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7672 | 76.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5670 | 56.70% |
| P-glycoprotein inhibitior | - | 0.7891 | 78.91% |
| P-glycoprotein substrate | - | 0.9362 | 93.62% |
| CYP3A4 substrate | - | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.6934 | 69.34% |
| CYP2C9 inhibition | - | 0.9334 | 93.34% |
| CYP2C19 inhibition | + | 0.5317 | 53.17% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.5658 | 56.58% |
| CYP2C8 inhibition | - | 0.8433 | 84.33% |
| CYP inhibitory promiscuity | - | 0.5137 | 51.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8003 | 80.03% |
| Carcinogenicity (trinary) | Non-required | 0.5375 | 53.75% |
| Eye corrosion | - | 0.8718 | 87.18% |
| Eye irritation | + | 0.8130 | 81.30% |
| Skin irritation | - | 0.6405 | 64.05% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4274 | 42.74% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | II | 0.4668 | 46.68% |
| Estrogen receptor binding | + | 0.6401 | 64.01% |
| Androgen receptor binding | + | 0.6958 | 69.58% |
| Thyroid receptor binding | - | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | - | 0.5513 | 55.13% |
| Aromatase binding | + | 0.6438 | 64.38% |
| PPAR gamma | + | 0.5861 | 58.61% |
| Honey bee toxicity | - | 0.9231 | 92.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9088 | 90.88% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.91% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.32% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.12% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.41% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.18% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.23% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.54% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.82% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.56% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.32% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.31% | 90.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.31% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53493728 |
| LOTUS | LTS0113985 |
| wikiData | Q27137597 |