(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]tetracosane-2,16-diol
| Internal ID | 3f614314-7e66-468f-bf78-f7f6ff067879 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]tetracosane-2,16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H56O10/c1-16-12-17-26(30(4,5)41)45-35(44-17)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)18(14-36)42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1 |
| InChI Key | YGCLGNBMQJFMBF-WGVHJIKNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H56O10 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]tetracosane-2,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/ddd00830-85eb-11ee-8b8c-e38a0228d548.jpg "2D Structure of (1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]tetracosane-2,16-diol")
| 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 | 98.58% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.15% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.82% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.77% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.98% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.03% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.21% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.27% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.86% | 95.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.73% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.36% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.10% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.76% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.70% | 95.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.25% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.54% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.19% | 92.88% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.90% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.60% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.41% | 92.94% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.40% | 99.43% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.84% | 94.01% |
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 | 162866554 |
| LOTUS | LTS0081570 |
| wikiData | Q105347996 |