[(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
| Internal ID | c8980ebe-e617-4e39-af0a-252bd18d44d4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H70O15/c1-21(45)55-32-25(49)19-54-37(33(32)56-22(2)46)58-28-11-13-44-20-43(44)15-14-40(7)34(42(9)12-10-29(59-42)39(5,6)52)23(47)17-41(40,8)27(43)16-26(35(44)38(28,3)4)57-36-31(51)30(50)24(48)18-53-36/h23-37,47-52H,10-20H2,1-9H3/t23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+,37-,40+,41-,42-,43-,44+/m0/s1 |
| InChI Key | TZHGYWCJIXHMJK-ZZCGWELLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H70O15 |
| Molecular Weight | 839.00 g/mol |
| Exact Mass | 838.47147152 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b0131770-8267-11ee-96ec-91acc1725162.jpg "2D Structure of [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] 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 | 97.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 94.53% | 96.01% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.14% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.94% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.59% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.94% | 95.38% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.74% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.46% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.75% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.36% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.83% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.49% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.17% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.66% | 95.69% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.63% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.48% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.32% | 85.30% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.20% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.43% | 91.24% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.41% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.38% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.17% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.40% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.87% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.23% | 89.50% |
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 basineri |
| PubChem | 162930785 |
| LOTUS | LTS0084914 |
| wikiData | Q105268166 |