6-(2'S-hydroxy-5'E-ene-1'-heptyl)-4-hydroxy-3-methyl-2H-pyran-2-one
| Internal ID | 416d18ed-b457-4eb5-a05b-7e86cc7fb827 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O4/c1-3-4-5-6-10(14)7-11-8-12(15)9(2)13(16)17-11/h3-4,8,10,14-15H,5-7H2,1-2H3/b4-3+/t10-/m0/s1 |
| InChI Key | RYNJIMOMAPRLSD-FSIBCCDJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H18O4 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9398 | 93.98% |
| Caco-2 | + | 0.8114 | 81.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8675 | 86.75% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.7988 | 79.88% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8683 | 86.83% |
| P-glycoprotein inhibitior | - | 0.9591 | 95.91% |
| P-glycoprotein substrate | - | 0.8866 | 88.66% |
| CYP3A4 substrate | - | 0.5658 | 56.58% |
| CYP2C9 substrate | + | 0.6450 | 64.50% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.5468 | 54.68% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.7497 | 74.97% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.8010 | 80.10% |
| CYP2C8 inhibition | - | 0.9274 | 92.74% |
| CYP inhibitory promiscuity | - | 0.8514 | 85.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.7196 | 71.96% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.7653 | 76.53% |
| Skin irritation | - | 0.6311 | 63.11% |
| Skin corrosion | - | 0.9016 | 90.16% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5266 | 52.66% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6807 | 68.07% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8904 | 89.04% |
| Acute Oral Toxicity (c) | III | 0.4044 | 40.44% |
| Estrogen receptor binding | + | 0.5362 | 53.62% |
| Androgen receptor binding | - | 0.5090 | 50.90% |
| Thyroid receptor binding | + | 0.5222 | 52.22% |
| Glucocorticoid receptor binding | + | 0.7077 | 70.77% |
| Aromatase binding | - | 0.6579 | 65.79% |
| PPAR gamma | + | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 | 95.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.96% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.59% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.14% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.37% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.94% | 95.50% |
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 | 146682578 |
| LOTUS | LTS0199451 |
| wikiData | Q105247717 |