4-Hydroxy-6-pentadecylpyran-2-one
| Internal ID | 4e67ab67-dc24-4926-adb3-4b8c7e90dc1f |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-6-pentadecylpyran-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O |
| InChI | InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-18(21)17-20(22)23-19/h16-17,21H,2-15H2,1H3 |
| InChI Key | YDVWWMILPXBXSV-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| palmitoyl triketide pyrone |
| SCHEMBL6911145 |
| CHEBI:84168 |
| 4-hydroxy-6-pentadecyl-2-pyrone |
| 4-hydroxy-6-pentadecyl-2H-pyran-2-one |
| Q27157534 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.6446 | 64.46% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.4999 | 49.99% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6322 | 63.22% |
| P-glycoprotein inhibitior | - | 0.7337 | 73.37% |
| P-glycoprotein substrate | - | 0.8875 | 88.75% |
| CYP3A4 substrate | - | 0.5764 | 57.64% |
| CYP2C9 substrate | + | 0.7031 | 70.31% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.5653 | 56.53% |
| CYP2C9 inhibition | - | 0.7810 | 78.10% |
| CYP2C19 inhibition | + | 0.6332 | 63.32% |
| CYP2D6 inhibition | - | 0.9103 | 91.03% |
| CYP1A2 inhibition | - | 0.6294 | 62.94% |
| CYP2C8 inhibition | - | 0.6519 | 65.19% |
| CYP inhibitory promiscuity | - | 0.8514 | 85.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.6502 | 65.02% |
| Eye corrosion | - | 0.9018 | 90.18% |
| Eye irritation | + | 0.7424 | 74.24% |
| Skin irritation | + | 0.5658 | 56.58% |
| Skin corrosion | - | 0.7613 | 76.13% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7852 | 78.52% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5350 | 53.50% |
| skin sensitisation | - | 0.7854 | 78.54% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5346 | 53.46% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6737 | 67.37% |
| Acute Oral Toxicity (c) | III | 0.7306 | 73.06% |
| Estrogen receptor binding | + | 0.6242 | 62.42% |
| Androgen receptor binding | + | 0.6545 | 65.45% |
| Thyroid receptor binding | + | 0.6189 | 61.89% |
| Glucocorticoid receptor binding | + | 0.5499 | 54.99% |
| Aromatase binding | - | 0.7058 | 70.58% |
| PPAR gamma | + | 0.9412 | 94.12% |
| Honey bee toxicity | - | 0.9905 | 99.05% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7839 | 78.39% |
| Fish aquatic toxicity | + | 0.9463 | 94.63% |
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 | 97.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.89% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.10% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.82% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.87% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.59% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.68% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54698088 |
| LOTUS | LTS0119769 |
| wikiData | Q27157534 |