(2R,3R,4R,5R,6S)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | 9dac77c5-99ef-43d8-ab68-f66d5b5ec57c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3C4(CC(C(C4(CCC35CC56C2C(C(CC6)OC7C(C(C(CO7)O)O)O)(C)C)C)C8(CCC(O8)C(C)(C)O)C)O)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]3[C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@]35C[C@]56[C@H]2C([C@H](CC6)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C)C)[C@]8(CC[C@H](O8)C(C)(C)O)C)O)C)O)O)O |
| InChI | InChI=1S/C41H68O13/c1-19-26(44)28(46)30(48)34(51-19)52-22-15-23-38(7)16-20(42)31(39(8)11-9-25(54-39)36(4,5)49)37(38,6)13-14-40(23)18-41(40)12-10-24(35(2,3)32(22)41)53-33-29(47)27(45)21(43)17-50-33/h19-34,42-49H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40-,41+/m0/s1 |
| InChI Key | UPADPCUOTDTWHH-QWJXONHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H68O13 |
| Molecular Weight | 769.00 g/mol |
| Exact Mass | 768.46599222 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0803c040-8539-11ee-8f58-fb9762fdd969.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.37% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.21% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.03% | 97.31% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.74% | 95.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.67% | 95.38% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.59% | 83.57% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.50% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.40% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.84% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.56% | 95.00% |
| CHEMBL240 | Q12809 | HERG | 88.13% | 89.76% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.54% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.43% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.63% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 85.47% | 96.01% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.86% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.85% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.84% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.71% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.68% | 92.88% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.63% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.85% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.59% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.82% | 92.98% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.51% | 99.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.18% | 94.45% |
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.
| Astragalus coluteocarpus |
| PubChem | 162878269 |
| LOTUS | LTS0177127 |
| wikiData | Q105276673 |