[3-[4,13-Dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-(3,3-dimethyloxiran-2-yl)butyl] acetate
| Internal ID | acbf19a6-c3a6-47e9-a184-24f799362e28 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [3-[4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-(3,3-dimethyloxiran-2-yl)butyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O11/c1-17(13-20(46-18(2)38)30-33(5,6)48-30)25-27(42)29(44)35(8)22-10-9-21-32(3,4)24(47-31-28(43)26(41)19(39)15-45-31)14-23(40)37(21)16-36(22,37)12-11-34(25,35)7/h17,19-26,28-31,39-41,43-44H,9-16H2,1-8H3 |
| InChI Key | SFDYZBHXSYAEFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H58O11 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [3-[4,13-Dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-(3,3-dimethyloxiran-2-yl)butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a89c9480-82c6-11ee-9399-1354c225cd01.jpg "2D Structure of [3-[4,13-Dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-(3,3-dimethyloxiran-2-yl)butyl] 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 | 98.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.78% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.55% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.38% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.03% | 95.71% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.30% | 96.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.87% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.70% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.56% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.37% | 89.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.33% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.17% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.16% | 96.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.21% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.94% | 96.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.88% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.05% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.99% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.95% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.83% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.64% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.11% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.85% | 95.17% |
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 simplex |
| PubChem | 85084052 |
| LOTUS | LTS0088822 |
| wikiData | Q105251702 |