6-(2,4-Dihydroxyundecyl)-4-hydroxy-3-methylpyran-2-one
| Internal ID | 397677b4-1a18-4801-9e6d-e70014f8c8db |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-(2,4-dihydroxyundecyl)-4-hydroxy-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O5/c1-3-4-5-6-7-8-13(18)9-14(19)10-15-11-16(20)12(2)17(21)22-15/h11,13-14,18-20H,3-10H2,1-2H3 |
| InChI Key | JGWPHSGDXRADJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O5 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9083 | 90.83% |
| Caco-2 | - | 0.5826 | 58.26% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8148 | 81.48% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6087 | 60.87% |
| P-glycoprotein inhibitior | - | 0.8745 | 87.45% |
| P-glycoprotein substrate | - | 0.6665 | 66.65% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | + | 0.7361 | 73.61% |
| CYP2C9 inhibition | - | 0.8243 | 82.43% |
| CYP2C19 inhibition | - | 0.6607 | 66.07% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.7685 | 76.85% |
| CYP2C8 inhibition | - | 0.7911 | 79.11% |
| CYP inhibitory promiscuity | - | 0.8718 | 87.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7814 | 78.14% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8723 | 87.23% |
| Skin irritation | - | 0.6468 | 64.68% |
| Skin corrosion | - | 0.8793 | 87.93% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6773 | 67.73% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5607 | 56.07% |
| skin sensitisation | - | 0.6894 | 68.94% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7883 | 78.83% |
| Acute Oral Toxicity (c) | III | 0.4935 | 49.35% |
| Estrogen receptor binding | + | 0.8198 | 81.98% |
| Androgen receptor binding | + | 0.6406 | 64.06% |
| Thyroid receptor binding | + | 0.6910 | 69.10% |
| Glucocorticoid receptor binding | + | 0.7116 | 71.16% |
| Aromatase binding | - | 0.5777 | 57.77% |
| PPAR gamma | + | 0.7834 | 78.34% |
| Honey bee toxicity | - | 0.9725 | 97.25% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6394 | 63.94% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 | 98.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.79% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.16% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.81% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.76% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.79% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.47% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.39% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.36% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.87% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.36% | 93.18% |
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compound!
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| PubChem | 163083254 |
| LOTUS | LTS0235071 |
| wikiData | Q104169519 |