4-Hydroxy-3-methyl-6-(2,4,11-trihydroxyundecyl)pyran-2-one
| Internal ID | b2f846ef-43c5-40a9-a798-752b19bc341c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 4-hydroxy-3-methyl-6-(2,4,11-trihydroxyundecyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O6/c1-12-16(21)11-15(23-17(12)22)10-14(20)9-13(19)7-5-3-2-4-6-8-18/h11,13-14,18-21H,2-10H2,1H3 |
| InChI Key | NAFBSCAXPHZFLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O6 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7597 | 75.97% |
| Caco-2 | - | 0.7117 | 71.17% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8873 | 88.73% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.6607 | 66.07% |
| P-glycoprotein inhibitior | - | 0.8404 | 84.04% |
| P-glycoprotein substrate | - | 0.7257 | 72.57% |
| CYP3A4 substrate | + | 0.5122 | 51.22% |
| CYP2C9 substrate | + | 0.6577 | 65.77% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.7286 | 72.86% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.8094 | 80.94% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.8743 | 87.43% |
| CYP2C8 inhibition | - | 0.8552 | 85.52% |
| CYP inhibitory promiscuity | - | 0.9208 | 92.08% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7843 | 78.43% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8529 | 85.29% |
| Skin irritation | - | 0.7591 | 75.91% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5149 | 51.49% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6273 | 62.73% |
| skin sensitisation | - | 0.8247 | 82.47% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7664 | 76.64% |
| Acute Oral Toxicity (c) | III | 0.6972 | 69.72% |
| Estrogen receptor binding | + | 0.8532 | 85.32% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | + | 0.6793 | 67.93% |
| Glucocorticoid receptor binding | + | 0.7538 | 75.38% |
| Aromatase binding | + | 0.5424 | 54.24% |
| PPAR gamma | + | 0.8374 | 83.74% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7625 | 76.25% |
| Fish aquatic toxicity | - | 0.3679 | 36.79% |
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 | 97.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.94% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.52% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.99% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.19% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.00% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063424 |
| LOTUS | LTS0192704 |
| wikiData | Q104172221 |