Photopyrone G
| Internal ID | fea6aee6-d0d9-4066-8c2d-537243e566e5 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-dodecyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-19-20(22)16-18(15-17(2)3)24-21(19)23/h16-17,22H,4-15H2,1-3H3 |
| InChI Key | CKWCBUGNWKYJDS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H36O3 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| 3-dodecyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one |
| RefChem:173966 |
| CHEBI:221987 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.7922 | 79.22% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7909 | 79.09% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8180 | 81.80% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4787 | 47.87% |
| P-glycoprotein inhibitior | - | 0.7020 | 70.20% |
| P-glycoprotein substrate | - | 0.8495 | 84.95% |
| CYP3A4 substrate | - | 0.5635 | 56.35% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.6363 | 63.63% |
| CYP2C9 inhibition | - | 0.5998 | 59.98% |
| CYP2C19 inhibition | + | 0.5172 | 51.72% |
| CYP2D6 inhibition | - | 0.9050 | 90.50% |
| CYP1A2 inhibition | - | 0.5878 | 58.78% |
| CYP2C8 inhibition | - | 0.7585 | 75.85% |
| CYP inhibitory promiscuity | - | 0.8563 | 85.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8815 | 88.15% |
| Carcinogenicity (trinary) | Non-required | 0.7122 | 71.22% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | + | 0.6740 | 67.40% |
| Skin irritation | - | 0.7567 | 75.67% |
| Skin corrosion | - | 0.8806 | 88.06% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7752 | 77.52% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6235 | 62.35% |
| skin sensitisation | - | 0.6543 | 65.43% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8257 | 82.57% |
| Acute Oral Toxicity (c) | III | 0.6313 | 63.13% |
| Estrogen receptor binding | - | 0.7040 | 70.40% |
| Androgen receptor binding | + | 0.6193 | 61.93% |
| Thyroid receptor binding | + | 0.5819 | 58.19% |
| Glucocorticoid receptor binding | - | 0.5099 | 50.99% |
| Aromatase binding | - | 0.6824 | 68.24% |
| PPAR gamma | + | 0.8069 | 80.69% |
| Honey bee toxicity | - | 0.9801 | 98.01% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6557 | 65.57% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.82% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.76% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.96% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.12% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.42% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.31% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.96% | 96.95% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.81% | 95.34% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.15% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.13% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.99% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.27% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.94% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.44% | 85.94% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.45% | 93.65% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.41% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720641 |
| LOTUS | LTS0049625 |
| wikiData | Q104962945 |