[3a,6,6,12a-Tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate
| Internal ID | df5820ae-497d-413f-9458-ac74c359bd1b |
| 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-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)OC5(C)C)COC(=O)C)C)C |
| SMILES (Isomeric) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)OC5(C)C)COC(=O)C)C)C |
| InChI | InChI=1S/C32H46O6/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/h8,20,22,25-26H,9-18H2,1-7H3 |
| InChI Key | PKHFZHSYUYWRMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 6.00 |
| 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-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/23c21c60-879f-11ee-b9f3-a727aedca59b.jpg "2D Structure of [3a,6,6,12a-Tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.21% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.25% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.15% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.38% | 90.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.31% | 91.65% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.75% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.74% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.48% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.92% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.75% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.61% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.11% | 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 | 162881712 |
| LOTUS | LTS0206633 |
| wikiData | Q104194933 |