[3a,6,6,12a-Tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,5,5a,9,10,12-octahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate
| Internal ID | fbc7d9a1-c0c9-4fef-9c50-37bfc3e36134 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3a,6,6,12a-tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,5,5a,9,10,12-octahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)OC5(C)C)COC(=O)C)C)C |
| SMILES (Isomeric) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)OC5(C)C)COC(=O)C)C)C |
| InChI | InChI=1S/C32H44O6/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)38-27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8-9,13,20,22,25-26H,10-12,14-18H2,1-7H3 |
| InChI Key | DFXIWQLDBHKBKV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O6 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of [3a,6,6,12a-Tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,5,5a,9,10,12-octahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fc5d6bb0-879a-11ee-a8df-2f272aead779.jpg "2D Structure of [3a,6,6,12a-Tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,5,5a,9,10,12-octahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.84% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 90.76% | 91.65% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.48% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.43% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 86.09% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.48% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.90% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.53% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.70% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.06% | 100.00% |
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 | 163078369 |
| LOTUS | LTS0043283 |
| wikiData | Q103818353 |