2-[(2R,4S)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
| Internal ID | cc753770-1ba9-4459-890f-52b42f5e29dc |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-[(2R,4S)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | CCCCCC1=C(C(=O)C(=C(O1)C(C)C(=O)C(C)C2=C(C(=O)C(=C(O2)CC)C)C)C)C |
| SMILES (Isomeric) | CCCCCC1=C(C(=O)C(=C(O1)[C@H](C)C(=O)[C@H](C)C2=C(C(=O)C(=C(O2)CC)C)C)C)C |
| InChI | InChI=1S/C26H36O5/c1-9-11-12-13-21-15(4)23(28)17(6)26(31-21)19(8)24(29)18(7)25-16(5)22(27)14(3)20(10-2)30-25/h18-19H,9-13H2,1-8H3/t18-,19+/m0/s1 |
| InChI Key | SCKPNHOSGIUHAB-RBUKOAKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,4S)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5dc91800-86ef-11ee-9b25-0769e26922b7.jpg "2D Structure of 2-[(2R,4S)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | + | 0.6101 | 61.01% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8331 | 83.31% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7587 | 75.87% |
| P-glycoprotein inhibitior | + | 0.7238 | 72.38% |
| P-glycoprotein substrate | - | 0.7654 | 76.54% |
| CYP3A4 substrate | - | 0.5301 | 53.01% |
| CYP2C9 substrate | + | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.6043 | 60.43% |
| CYP2C9 inhibition | - | 0.6926 | 69.26% |
| CYP2C19 inhibition | - | 0.6181 | 61.81% |
| CYP2D6 inhibition | - | 0.8903 | 89.03% |
| CYP1A2 inhibition | + | 0.6093 | 60.93% |
| CYP2C8 inhibition | - | 0.8587 | 85.87% |
| CYP inhibitory promiscuity | - | 0.7047 | 70.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6972 | 69.72% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.7873 | 78.73% |
| Skin irritation | - | 0.7553 | 75.53% |
| Skin corrosion | - | 0.8841 | 88.41% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7645 | 76.45% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5857 | 58.57% |
| skin sensitisation | - | 0.8824 | 88.24% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5911 | 59.11% |
| Acute Oral Toxicity (c) | III | 0.7323 | 73.23% |
| Estrogen receptor binding | + | 0.7151 | 71.51% |
| Androgen receptor binding | + | 0.8119 | 81.19% |
| Thyroid receptor binding | + | 0.5537 | 55.37% |
| Glucocorticoid receptor binding | + | 0.7287 | 72.87% |
| Aromatase binding | - | 0.5250 | 52.50% |
| PPAR gamma | + | 0.7224 | 72.24% |
| Honey bee toxicity | - | 0.9776 | 97.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5132 | 51.32% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 97.80% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.30% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.43% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.14% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.20% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.51% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.83% | 96.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.62% | 93.65% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.05% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.11% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.47% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.99% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.71% | 96.37% |
| CHEMBL240 | Q12809 | HERG | 80.54% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.49% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162994806 |
| LOTUS | LTS0177892 |
| wikiData | Q105250241 |