[5-Hydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate
| Internal ID | 277719ba-909c-4418-b607-dbbd1e9a5564 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [5-hydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(COC(C1OC2C(C(C(CO2)O)O)O)OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C)O |
| SMILES (Isomeric) | CC(=O)OC1C(COC(C1OC2C(C(C(CO2)O)O)O)OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C)O |
| InChI | InChI=1S/C48H78O19/c1-21(50)62-35-24(53)19-61-41(36(35)66-39-33(57)30(54)23(52)18-60-39)65-28-10-12-48-20-47(48)14-13-44(6)37(46(8)11-9-29(67-46)43(4,5)59)22(51)16-45(44,7)27(47)15-25(38(48)42(28,2)3)63-40-34(58)32(56)31(55)26(17-49)64-40/h22-41,49,51-59H,9-20H2,1-8H3 |
| InChI Key | RDNHQZVCCOMWSW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H78O19 |
| Molecular Weight | 959.10 g/mol |
| Exact Mass | 958.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/89ef8900-8430-11ee-a641-61450b6cd114.jpg "2D Structure of [5-Hydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.31% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.73% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.60% | 91.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.53% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.59% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.71% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.46% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.33% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.60% | 91.19% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.02% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.88% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.68% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.10% | 95.50% |
| CHEMBL204 | P00734 | Thrombin | 85.96% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.52% | 85.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.33% | 82.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.10% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.69% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.97% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.74% | 92.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.59% | 95.58% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.98% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.54% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.43% | 97.28% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.24% | 98.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.00% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.00% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.72% | 94.62% |
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 icmadophilus |
| PubChem | 163030497 |
| LOTUS | LTS0208901 |
| wikiData | Q105234336 |