[1-(3,3-Dimethyloxiran-2-yl)-3-[13-hydroxy-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]octadec-10-enyl]butyl] acetate
| Internal ID | 68a89cbb-7324-4210-b796-2605980039cb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [1-(3,3-dimethyloxiran-2-yl)-3-[13-hydroxy-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]octadec-10-enyl]butyl] acetate |
| SMILES (Canonical) | CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O |
| SMILES (Isomeric) | CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O |
| InChI | InChI=1S/C37H56O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h10,18,20-22,24-26,28-31,39-40,42-43H,9,11-17H2,1-8H3 |
| InChI Key | UPOCSKVIASMBPR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O10 |
| Molecular Weight | 660.80 g/mol |
| Exact Mass | 660.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [1-(3,3-Dimethyloxiran-2-yl)-3-[13-hydroxy-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]octadec-10-enyl]butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/07a76960-86a1-11ee-9755-534391f4eea6.jpg "2D Structure of [1-(3,3-Dimethyloxiran-2-yl)-3-[13-hydroxy-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]octadec-10-enyl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.54% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.05% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.18% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.74% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.53% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.20% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.15% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.50% | 96.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.08% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.52% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.41% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.24% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.96% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.53% | 86.33% |
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 | 85174914 |
| LOTUS | LTS0212108 |
| wikiData | Q105276903 |