2-[4-[3,5-Dimethyl-6-(2-methylpropyl)-4-oxopyran-2-yl]-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
| Internal ID | 322f776a-e2b6-4973-8bd7-bc9ed6aa2abe |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-[4-[3,5-dimethyl-6-(2-methylpropyl)-4-oxopyran-2-yl]-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O5/c1-10-19-13(4)21(26)15(6)24(29-19)17(8)23(28)18(9)25-16(7)22(27)14(5)20(30-25)11-12(2)3/h12,17-18H,10-11H2,1-9H3 |
| InChI Key | FNFUWLSRKIARQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[4-[3,5-Dimethyl-6-(2-methylpropyl)-4-oxopyran-2-yl]-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/023f7230-85dc-11ee-ac70-65f8ca0bee85.jpg "2D Structure of 2-[4-[3,5-Dimethyl-6-(2-methylpropyl)-4-oxopyran-2-yl]-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.6345 | 63.45% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8046 | 80.46% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8671 | 86.71% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6812 | 68.12% |
| P-glycoprotein inhibitior | + | 0.7276 | 72.76% |
| P-glycoprotein substrate | - | 0.8912 | 89.12% |
| CYP3A4 substrate | - | 0.6044 | 60.44% |
| CYP2C9 substrate | + | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | - | 0.5398 | 53.98% |
| CYP2C19 inhibition | - | 0.6180 | 61.80% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | + | 0.6210 | 62.10% |
| CYP2C8 inhibition | - | 0.9350 | 93.50% |
| CYP inhibitory promiscuity | - | 0.6933 | 69.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8513 | 85.13% |
| Carcinogenicity (trinary) | Non-required | 0.6713 | 67.13% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8030 | 80.30% |
| Skin irritation | - | 0.8085 | 80.85% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7102 | 71.02% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.7729 | 77.29% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5724 | 57.24% |
| Acute Oral Toxicity (c) | III | 0.7375 | 73.75% |
| Estrogen receptor binding | + | 0.7320 | 73.20% |
| Androgen receptor binding | + | 0.7756 | 77.56% |
| Thyroid receptor binding | + | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | + | 0.6752 | 67.52% |
| Aromatase binding | - | 0.4920 | 49.20% |
| PPAR gamma | + | 0.6287 | 62.87% |
| Honey bee toxicity | - | 0.9565 | 95.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 | 95.95% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.80% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.55% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.08% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.37% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.77% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.71% | 90.71% |
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| PubChem | 74051591 |
| LOTUS | LTS0201337 |
| wikiData | Q104998281 |