6-(2'R-hydroxy-3'E,5'E-diene-1'-heptyl)-4-hydroxy-3-methyl-2H-pyran-2-one
| Internal ID | 336b3657-eafb-477d-b798-d3aa097622e3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-hydroxy-6-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-11-8-12(15)9(2)13(16)17-11/h3-6,8,10,14-15H,7H2,1-2H3/b4-3+,6-5+/t10-/m0/s1 |
| InChI Key | JEISGSXMCHOCAF-POOPIXKXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9117 | 91.17% |
| Caco-2 | + | 0.8040 | 80.40% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.9775 | 97.75% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8511 | 85.11% |
| P-glycoprotein inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.9121 | 91.21% |
| CYP3A4 substrate | - | 0.5754 | 57.54% |
| CYP2C9 substrate | + | 0.6450 | 64.50% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.6996 | 69.96% |
| CYP2C9 inhibition | - | 0.7734 | 77.34% |
| CYP2C19 inhibition | - | 0.7882 | 78.82% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | - | 0.9362 | 93.62% |
| CYP2C8 inhibition | - | 0.8640 | 86.40% |
| CYP inhibitory promiscuity | - | 0.7729 | 77.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8567 | 85.67% |
| Carcinogenicity (trinary) | Non-required | 0.6694 | 66.94% |
| Eye corrosion | - | 0.9550 | 95.50% |
| Eye irritation | - | 0.8222 | 82.22% |
| Skin irritation | - | 0.5627 | 56.27% |
| Skin corrosion | - | 0.9023 | 90.23% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5257 | 52.57% |
| Micronuclear | + | 0.6718 | 67.18% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6188 | 61.88% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9013 | 90.13% |
| Acute Oral Toxicity (c) | I | 0.4663 | 46.63% |
| Estrogen receptor binding | - | 0.6500 | 65.00% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5294 | 52.94% |
| Glucocorticoid receptor binding | + | 0.5403 | 54.03% |
| Aromatase binding | - | 0.5706 | 57.06% |
| PPAR gamma | - | 0.5356 | 53.56% |
| Honey bee toxicity | - | 0.9138 | 91.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8263 | 82.63% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.45% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.74% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.90% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.82% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.80% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.59% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682577 |
| LOTUS | LTS0256106 |
| wikiData | Q105126099 |