[1,4',6',12',17',17'-Hexamethyl-18'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-20'-yl] acetate
| Internal ID | afbfd950-510a-4cc5-8b26-44750a999a77 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [1,4',6',12',17',17'-hexamethyl-18'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-20'-yl] acetate |
| SMILES (Canonical) | CC1CC2(C3C(O3)(CO2)C)OC4C1C5(CCC67CC68C(CC=C7C5(C4)C)C(C(CC8OC(=O)C)OC9C(C(C(CO9)O)O)O)(C)C)C |
| SMILES (Isomeric) | CC1CC2(C3C(O3)(CO2)C)OC4C1C5(CCC67CC68C(CC=C7C5(C4)C)C(C(CC8OC(=O)C)OC9C(C(C(CO9)O)O)O)(C)C)C |
| InChI | InChI=1S/C37H54O10/c1-18-13-37(30-34(7,47-30)17-43-37)46-21-14-33(6)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)12-25(44-19(2)38)36(22)16-35(23,36)11-10-32(33,5)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3 |
| InChI Key | WPUCUNRZJYWEQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H54O10 |
| Molecular Weight | 658.80 g/mol |
| Exact Mass | 658.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [1,4',6',12',17',17'-Hexamethyl-18'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-20'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ce765380-8619-11ee-837b-450d1d311137.jpg "2D Structure of [1,4',6',12',17',17'-Hexamethyl-18'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-20'-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.40% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.32% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.04% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.59% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.81% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.90% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.47% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.38% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.73% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.10% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.19% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.14% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.61% | 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.
To see more specific details click the taxa you are interested in.
| Actaea simplex |
| PubChem | 163006956 |
| LOTUS | LTS0271128 |
| wikiData | Q105310190 |