[2-Hydroxy-1-[10-hydroxy-4,6,12,17,17-pentamethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
| Internal ID | 0fb9dc9c-b3ce-4dac-b038-c617e71c9e3b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [2-hydroxy-1-[10-hydroxy-4,6,12,17,17-pentamethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate |
| SMILES (Canonical) | CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2OC7C(C(C(C(O7)CO)O)O)O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O)C(C(C)(C)O)OC(=O)C |
| SMILES (Isomeric) | CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2OC7C(C(C(C(O7)CO)O)O)O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O)C(C(C)(C)O)OC(=O)C |
| InChI | InChI=1S/C43H70O16/c1-19-15-22(33(38(5,6)52)55-20(2)45)59-43(53)32(19)39(7)13-14-42-18-41(42)12-11-26(57-34-30(50)27(47)21(46)17-54-34)37(3,4)24(41)9-10-25(42)40(39,8)36(43)58-35-31(51)29(49)28(48)23(16-44)56-35/h19,21-36,44,46-53H,9-18H2,1-8H3 |
| InChI Key | OXPXIQPEHBLBIX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H70O16 |
| Molecular Weight | 843.00 g/mol |
| Exact Mass | 842.46638614 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [2-Hydroxy-1-[10-hydroxy-4,6,12,17,17-pentamethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4878e020-8316-11ee-a351-313e0c2879b5.jpg "2D Structure of [2-Hydroxy-1-[10-hydroxy-4,6,12,17,17-pentamethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] 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 | 99.56% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 95.83% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.22% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.67% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.92% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.97% | 92.86% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.66% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.49% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.13% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.59% | 91.24% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.42% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.31% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.84% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.58% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.13% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.85% | 95.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.82% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.29% | 82.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.81% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.66% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.55% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.49% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.05% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.98% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.98% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.84% | 82.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.42% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.25% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.08% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.22% | 94.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.17% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.74% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.64% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.21% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.01% | 97.47% |
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 | 78142298 |
| LOTUS | LTS0167151 |
| wikiData | Q105202857 |