6-Ethyl-2-[1-(6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl)ethyl]-3,5-dimethyl-2,3-dihydropyran-4-one
| Internal ID | 5580c79f-23eb-4654-80cf-7b2d8134ecb5 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 6-ethyl-2-[1-(6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl)ethyl]-3,5-dimethyl-2,3-dihydropyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-8-15-10(3)17(21)12(5)19(23-15)14(7)20-13(6)18(22)11(4)16(9-2)24-20/h12-14,19-20H,8-9H2,1-7H3 |
| InChI Key | XUSGTPVFBNKUFL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-Ethyl-2-[1-(6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl)ethyl]-3,5-dimethyl-2,3-dihydropyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/58cb2c60-7fb1-11ee-979e-5d59b96ae2fc.jpg "2D Structure of 6-Ethyl-2-[1-(6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl)ethyl]-3,5-dimethyl-2,3-dihydropyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.7460 | 74.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7409 | 74.09% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9629 | 96.29% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6459 | 64.59% |
| P-glycoprotein inhibitior | - | 0.4332 | 43.32% |
| P-glycoprotein substrate | - | 0.8937 | 89.37% |
| CYP3A4 substrate | - | 0.6356 | 63.56% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.5820 | 58.20% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | - | 0.6363 | 63.63% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.7732 | 77.32% |
| CYP2C8 inhibition | - | 0.9828 | 98.28% |
| CYP inhibitory promiscuity | + | 0.5286 | 52.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7913 | 79.13% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9661 | 96.61% |
| Eye irritation | - | 0.6657 | 66.57% |
| Skin irritation | - | 0.5530 | 55.30% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4927 | 49.27% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7074 | 70.74% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5285 | 52.85% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | + | 0.7551 | 75.51% |
| Androgen receptor binding | + | 0.6543 | 65.43% |
| Thyroid receptor binding | + | 0.5605 | 56.05% |
| Glucocorticoid receptor binding | - | 0.5227 | 52.27% |
| Aromatase binding | - | 0.6788 | 67.88% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8871 | 88.71% |
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 | 85.74% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.33% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.17% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.51% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.35% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72979539 |
| LOTUS | LTS0133850 |
| wikiData | Q105342548 |