15-[4-(3,3-Dimethyloxiran-2-yl)-4-oxobutan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
| Internal ID | 01de237f-8469-489f-8e84-b00624e761ef |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one |
| SMILES (Canonical) | CC(CC(=O)C1C(O1)(C)C)C2C(=O)C(C3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C)O |
| SMILES (Isomeric) | CC(CC(=O)C1C(O1)(C)C)C2C(=O)C(C3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C)O |
| InChI | InChI=1S/C35H52O10/c1-16(12-17(36)28-31(4,5)45-28)23-25(40)27(42)33(7)20-9-8-19-30(2,3)22(44-29-26(41)24(39)18(37)14-43-29)10-11-34(19)15-35(20,34)21(38)13-32(23,33)6/h9,16,18-19,21-24,26-29,37-39,41-42H,8,10-15H2,1-7H3 |
| InChI Key | ZICFACNWEIMAJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O10 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.35604785 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 15-[4-(3,3-Dimethyloxiran-2-yl)-4-oxobutan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/93ac4950-8606-11ee-a3e1-2f9e929d252e.jpg "2D Structure of 15-[4-(3,3-Dimethyloxiran-2-yl)-4-oxobutan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.21% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.95% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.68% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.95% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.93% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.86% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.77% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.62% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.54% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.09% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.15% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.27% | 90.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.19% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 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 yunnanensis |
| PubChem | 85155713 |
| LOTUS | LTS0076756 |
| wikiData | Q105376239 |