[4-Hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl] hydrogen sulfate
| Internal ID | 6636f771-0408-42cf-b9e8-9b4be006a466 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H68O20S/c1-18-8-11-44(57-16-18)19(2)30-26(63-44)14-25-23-7-6-21-12-22(59-40-37(52)35(50)32(47)27(15-45)60-40)13-29(43(21,5)24(23)9-10-42(25,30)4)61-41-38(33(48)28(17-56-41)64-65(53,54)55)62-39-36(51)34(49)31(46)20(3)58-39/h6,19-20,22-41,45-52H,1,7-17H2,2-5H3,(H,53,54,55) |
| InChI Key | MOAREQZIZKPJBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H68O20S |
| Molecular Weight | 949.10 g/mol |
| Exact Mass | 948.40246573 g/mol |
| Topological Polar Surface Area (TPSA) | 308.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/81079150-856f-11ee-ba37-c520c1699947.jpg "2D Structure of [4-Hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[7,9,13-trimethyl-5'-methylidene-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.97% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 97.04% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.70% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.55% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.23% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.24% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.61% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.09% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.26% | 97.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.32% | 98.46% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.85% | 94.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.36% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.18% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.91% | 89.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.67% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.14% | 95.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.50% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.31% | 90.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.03% | 97.50% |
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.
| Ophiopogon jaburan |
| Peliosanthes sinica |
| PubChem | 78302662 |
| LOTUS | LTS0233188 |
| wikiData | Q105168721 |