4-Hydroxy-3-(3-methylbut-2-en-1-yl)-6-pentadecyl-2H-pyran-2-one
| Internal ID | f19a21fd-2294-4c76-a7a0-c9a22c78aa70 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-3-(3-methylbut-2-enyl)-6-pentadecylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-24(26)23(25(27)28-22)19-18-21(2)3/h18,20,26H,4-17,19H2,1-3H3 |
| InChI Key | HUYISEQCRNUNJZ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H42O3 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| 83725-44-4 |
| DTXSID00716013 |
| RefChem:293213 |
| 4-hydroxy-3-(3-methylbut-2-enyl)-6-pentadecylpyran-2-one |
| DTXCID30666759 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.5761 | 57.61% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7966 | 79.66% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6678 | 66.78% |
| P-glycoprotein inhibitior | - | 0.4408 | 44.08% |
| P-glycoprotein substrate | - | 0.8074 | 80.74% |
| CYP3A4 substrate | - | 0.5351 | 53.51% |
| CYP2C9 substrate | + | 0.6812 | 68.12% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | + | 0.5700 | 57.00% |
| CYP2C9 inhibition | - | 0.5948 | 59.48% |
| CYP2C19 inhibition | + | 0.7922 | 79.22% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | + | 0.5783 | 57.83% |
| CYP2C8 inhibition | - | 0.7611 | 76.11% |
| CYP inhibitory promiscuity | - | 0.5539 | 55.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8915 | 89.15% |
| Carcinogenicity (trinary) | Non-required | 0.6956 | 69.56% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.5471 | 54.71% |
| Skin irritation | - | 0.7157 | 71.57% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4765 | 47.65% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.5844 | 58.44% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6783 | 67.83% |
| Acute Oral Toxicity (c) | III | 0.5151 | 51.51% |
| Estrogen receptor binding | - | 0.5270 | 52.70% |
| Androgen receptor binding | + | 0.5353 | 53.53% |
| Thyroid receptor binding | - | 0.6387 | 63.87% |
| Glucocorticoid receptor binding | - | 0.5138 | 51.38% |
| Aromatase binding | - | 0.6264 | 62.64% |
| PPAR gamma | + | 0.7966 | 79.66% |
| Honey bee toxicity | - | 0.9640 | 96.40% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6704 | 67.04% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 98.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.37% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.07% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.98% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.32% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.48% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.77% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.17% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.89% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.63% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.55% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.29% | 96.90% |
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 | 54698089 |
| LOTUS | LTS0139305 |
| wikiData | Q82653392 |