[4,6,12,17,17-Pentamethyl-8-oxo-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
| Internal ID | f9b8c812-87e4-42dc-8f06-bad23566c183 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [4,6,12,17,17-pentamethyl-8-oxo-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate |
| SMILES (Canonical) | CC1CC(=O)OC2C1C3(C(CC45CC46CCC(C(C6CCC5C3(C2)C)(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C |
| SMILES (Isomeric) | CC1CC(=O)OC2C1C3(C(CC45CC46CCC(C(C6CCC5C3(C2)C)(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C |
| InChI | InChI=1S/C33H50O9/c1-16-11-24(36)41-19-12-30(5)21-8-7-20-29(3,4)22(42-28-27(38)26(37)18(35)14-39-28)9-10-32(20)15-33(21,32)13-23(40-17(2)34)31(30,6)25(16)19/h16,18-23,25-28,35,37-38H,7-15H2,1-6H3 |
| InChI Key | RKTWPXXLEHCPIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O9 |
| Molecular Weight | 590.70 g/mol |
| Exact Mass | 590.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [4,6,12,17,17-Pentamethyl-8-oxo-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/90471590-85af-11ee-93fb-2b17b1abc46d.jpg "2D Structure of [4,6,12,17,17-Pentamethyl-8-oxo-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] 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 | 98.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.95% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.31% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.00% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.42% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.62% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.56% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.40% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.14% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.03% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.67% | 92.94% |
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.
To see more specific details click the taxa you are interested in.
| Actaea dahurica |
| PubChem | 73880655 |
| LOTUS | LTS0097241 |
| wikiData | Q105238854 |