[4-Hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate
| Internal ID | 6923ac28-dd87-48b7-b710-2b65fd9c2e61 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [4-hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H58O15S/c1-17-8-11-38(48-15-17)18(2)28-25(52-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-33(30(41)26(16-47-35)53-54(44,45)46)51-34-32(43)31(42)29(40)19(3)49-34/h6,18-19,21-35,39-43H,1,7-16H2,2-5H3,(H,44,45,46) |
| InChI Key | UEWOHALPXQIQFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H58O15S |
| Molecular Weight | 786.90 g/mol |
| Exact Mass | 786.34964231 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e76cfa30-8619-11ee-a8aa-371f29183a5d.jpg "2D Structure of [4-Hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-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 | 97.16% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.25% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.94% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.61% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.58% | 94.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.07% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.76% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.54% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 85.40% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.96% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.06% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.89% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.74% | 85.31% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.03% | 89.67% |
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.
| Dracaena angustifolia |
| PubChem | 75244540 |
| LOTUS | LTS0069834 |
| wikiData | Q105271174 |