8-Ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
| Internal ID | d3103ce4-079e-4ef6-8a78-4a2f3ec5b7cd |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O6/c1-7-21(6)14(22)8-13(15-17(23)9(2)11(4)26-19(15)21)16-18(24)10(3)12(5)27-20(16)25/h13,24H,7-8H2,1-6H3 |
| InChI Key | IQOQYVAMVLWEDE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9718 | 97.18% |
| Caco-2 | + | 0.7359 | 73.59% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7352 | 73.52% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.8764 | 87.64% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5928 | 59.28% |
| P-glycoprotein inhibitior | - | 0.6952 | 69.52% |
| P-glycoprotein substrate | - | 0.7162 | 71.62% |
| CYP3A4 substrate | + | 0.5838 | 58.38% |
| CYP2C9 substrate | + | 0.8742 | 87.42% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.7827 | 78.27% |
| CYP2C9 inhibition | - | 0.6999 | 69.99% |
| CYP2C19 inhibition | - | 0.8726 | 87.26% |
| CYP2D6 inhibition | - | 0.9656 | 96.56% |
| CYP1A2 inhibition | - | 0.8468 | 84.68% |
| CYP2C8 inhibition | - | 0.6633 | 66.33% |
| CYP inhibitory promiscuity | - | 0.8354 | 83.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6238 | 62.38% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.7048 | 70.48% |
| Skin irritation | - | 0.7593 | 75.93% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5361 | 53.61% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.9016 | 90.16% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7615 | 76.15% |
| Acute Oral Toxicity (c) | III | 0.3523 | 35.23% |
| Estrogen receptor binding | + | 0.6918 | 69.18% |
| Androgen receptor binding | + | 0.7111 | 71.11% |
| Thyroid receptor binding | + | 0.5946 | 59.46% |
| Glucocorticoid receptor binding | + | 0.6459 | 64.59% |
| Aromatase binding | - | 0.6032 | 60.32% |
| PPAR gamma | + | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.9262 | 92.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6166 | 61.66% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 97.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.70% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.65% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.16% | 93.99% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.52% | 92.68% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.06% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.64% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.34% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.85% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.40% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.67% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.54% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162978017 |
| LOTUS | LTS0239466 |
| wikiData | Q104169015 |