[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] (E)-but-2-enoate
| Internal ID | e5683ffb-d76e-483f-99a9-83510c929aac |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] (E)-but-2-enoate |
| SMILES (Canonical) | CC=CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(CO7)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C |
| SMILES (Isomeric) | C/C=C/C(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C |
| InChI | InChI=1S/C48H74O16/c1-11-12-33(53)61-29-22-58-41(37(60-25(3)50)36(29)59-24(2)49)63-31-14-16-48-23-47(48)18-17-44(8)38(46(10)15-13-32(64-46)43(6,7)56)26(51)20-45(44,9)30(47)19-28(39(48)42(31,4)5)62-40-35(55)34(54)27(52)21-57-40/h11-12,26-32,34-41,51-52,54-56H,13-23H2,1-10H3/b12-11+/t26-,27+,28-,29+,30-,31-,32-,34-,35+,36-,37+,38-,39-,40-,41-,44+,45-,46+,47-,48+/m0/s1 |
| InChI Key | KYGDOGWNBNNQTJ-KXYRHHMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H74O16 |
| Molecular Weight | 907.10 g/mol |
| Exact Mass | 906.49768627 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] (E)-but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d8389620-872c-11ee-8e4d-51dd9ac395a4.jpg "2D Structure of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] (E)-but-2-enoate")
| 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 | 97.90% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 97.04% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.46% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.97% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.94% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.03% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.66% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.51% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.36% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.14% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.54% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.36% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.56% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.13% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.99% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.43% | 95.69% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.30% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.16% | 97.21% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.14% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.57% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.17% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.58% | 83.57% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.33% | 92.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.82% | 94.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.77% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.69% | 85.30% |
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 kahiricus |
| PubChem | 162967243 |
| LOTUS | LTS0069823 |
| wikiData | Q105147705 |