(2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4S,7S,9S,11S,12S,14S,17R,18R,19R,21R,22S)-2,11-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 3edc36b3-18a5-44ac-8350-1c4b846a09db |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4S,7S,9S,11S,12S,14S,17R,18R,19R,21R,22S)-2,11-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC2C(OC3(C1C4(CCC56CC57C(CCC6C4(C3O)C)C(C(CC7O)OC8C(C(C(C(O8)CO)O)O)O)(C)C)C)O2)C(C)(C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@]57[C@@H](CC[C@@H]6[C@@]4([C@H]3O)C)C([C@H](C[C@@H]7O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)(C)C)C)O2)C(C)(C)O |
| InChI | InChI=1S/C36H58O11/c1-16-12-17-27(31(4,5)43)47-36(46-17)26(16)32(6)10-11-34-15-35(34)19(8-9-20(34)33(32,7)29(36)42)30(2,3)22(13-21(35)38)45-28-25(41)24(40)23(39)18(14-37)44-28/h16-29,37-43H,8-15H2,1-7H3/t16-,17-,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34+,35-,36+/m1/s1 |
| InChI Key | XEOKATHZLYGOQV-GVODYPPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O11 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4S,7S,9S,11S,12S,14S,17R,18R,19R,21R,22S)-2,11-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ee127690-8490-11ee-91fb-fb72775f2c9d.jpg "2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4S,7S,9S,11S,12S,14S,17R,18R,19R,21R,22S)-2,11-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 99.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.18% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.97% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.49% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.87% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.15% | 96.77% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.67% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.57% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.72% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.04% | 95.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.72% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.65% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.09% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.94% | 95.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.25% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.13% | 94.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.13% | 92.86% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.23% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.05% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.67% | 97.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.74% | 95.36% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.53% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.08% | 85.14% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.00% | 99.43% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.83% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.46% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.33% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.29% | 92.88% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.29% | 97.88% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.28% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.04% | 96.43% |
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 | 162901820 |
| LOTUS | LTS0268881 |
| wikiData | Q105326503 |