[2-Butan-2-yl-8-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate
| Internal ID | 5e0b32c7-c1c9-4143-ab80-7bbff6fe17d7 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [2-butan-2-yl-8-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50O7/c1-13-17(5)29-20(8)28(36)23(11)33(39-29)24(12)32(38-26(34)15-16(3)4)22(10)31(40-33)21(9)30-19(7)27(35)18(6)25(14-2)37-30/h16-17,21-24,31-32H,13-15H2,1-12H3 |
| InChI Key | DEGDJIVUHWUUKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O7 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [2-Butan-2-yl-8-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ee25d7f0-84e8-11ee-a4ee-a55975b8b510.jpg "2D Structure of [2-Butan-2-yl-8-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6936 | 69.36% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7243 | 72.43% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.7987 | 79.87% |
| OATP1B3 inhibitior | + | 0.8765 | 87.65% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8688 | 86.88% |
| P-glycoprotein inhibitior | + | 0.7836 | 78.36% |
| P-glycoprotein substrate | + | 0.6084 | 60.84% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | + | 0.7920 | 79.20% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.5816 | 58.16% |
| CYP2C9 inhibition | + | 0.5971 | 59.71% |
| CYP2C19 inhibition | + | 0.7505 | 75.05% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.5962 | 59.62% |
| CYP2C8 inhibition | - | 0.5662 | 56.62% |
| CYP inhibitory promiscuity | + | 0.6057 | 60.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9131 | 91.31% |
| Carcinogenicity (trinary) | Non-required | 0.6058 | 60.58% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8805 | 88.05% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4561 | 45.61% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6422 | 64.22% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7021 | 70.21% |
| Acute Oral Toxicity (c) | III | 0.6957 | 69.57% |
| Estrogen receptor binding | + | 0.7849 | 78.49% |
| Androgen receptor binding | + | 0.7560 | 75.60% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.8279 | 82.79% |
| Aromatase binding | + | 0.7219 | 72.19% |
| PPAR gamma | + | 0.6892 | 68.92% |
| Honey bee toxicity | - | 0.7808 | 78.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6650 | 66.50% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 97.35% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.41% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.46% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.89% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.08% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.72% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.52% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.78% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.13% | 93.56% |
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 | 73019862 |
| LOTUS | LTS0204376 |
| wikiData | Q104977204 |