Nocapyrone C
| Internal ID | 5110850e-d03b-4194-a495-abed72e694b6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-(6-hydroxy-5-methylheptyl)-6-methoxy-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O4/c1-10(13(4)17)8-6-7-9-14-11(2)15(18)12(3)16(19-5)20-14/h10,13,17H,6-9H2,1-5H3 |
| InChI Key | VDWLRCYEQOITHG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9217 | 92.17% |
| Caco-2 | + | 0.7955 | 79.55% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8569 | 85.69% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6148 | 61.48% |
| P-glycoprotein inhibitior | - | 0.7903 | 79.03% |
| P-glycoprotein substrate | - | 0.7720 | 77.20% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7816 | 78.16% |
| CYP3A4 inhibition | - | 0.7933 | 79.33% |
| CYP2C9 inhibition | - | 0.7649 | 76.49% |
| CYP2C19 inhibition | - | 0.6361 | 63.61% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | - | 0.6125 | 61.25% |
| CYP2C8 inhibition | - | 0.9023 | 90.23% |
| CYP inhibitory promiscuity | - | 0.8256 | 82.56% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8615 | 86.15% |
| Carcinogenicity (trinary) | Non-required | 0.7313 | 73.13% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.7484 | 74.84% |
| Skin irritation | - | 0.7484 | 74.84% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6312 | 63.12% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6066 | 60.66% |
| skin sensitisation | - | 0.8520 | 85.20% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5808 | 58.08% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5500 | 55.00% |
| Acute Oral Toxicity (c) | III | 0.6089 | 60.89% |
| Estrogen receptor binding | + | 0.5861 | 58.61% |
| Androgen receptor binding | - | 0.5708 | 57.08% |
| Thyroid receptor binding | + | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.7087 | 70.87% |
| Aromatase binding | - | 0.4837 | 48.37% |
| PPAR gamma | - | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9278 | 92.78% |
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 | 95.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.76% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.13% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.75% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.84% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.34% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.26% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46919492 |
| LOTUS | LTS0009786 |
| wikiData | Q104199272 |