[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-2-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
| Internal ID | b3fea48e-e034-4a51-a87c-128bbd1fa3d3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2R,3R,4R,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-2-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H62O15S/c1-17-9-12-39(48-16-17)18(2)28-26(53-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)51-36-34(32(44)33(20(4)50-36)54-55(45,46)47)52-35-31(43)30(42)29(41)19(3)49-35/h7,17-20,22-36,40-44H,8-16H2,1-6H3,(H,45,46,47)/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-/m1/s1 |
| InChI Key | OLKDMFRLDGBPQB-IPQZJIPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H62O15S |
| Molecular Weight | 803.00 g/mol |
| Exact Mass | 802.38094244 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-2-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/0b8ab300-8532-11ee-9959-c397014a76c1.jpg "2D Structure of [(2R,3R,4R,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-2-methyl-5-[(2S,3R,4R,5R,6S)-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.34% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.22% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.69% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.97% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.49% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.61% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.64% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.52% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.45% | 98.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.96% | 94.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.99% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.06% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.07% | 98.59% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.33% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.06% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.37% | 95.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.28% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.21% | 96.43% |
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 japonicus |
| PubChem | 162947072 |
| LOTUS | LTS0136061 |
| wikiData | Q105194002 |