(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20R)-20-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 4109eb61-ce48-4c81-9b09-d0d252bc0c46 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20R)-20-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-25(52-39)14-23-27-22(8-10-38(23,28)5)37(4)9-7-21(12-20(37)13-24(27)41)49-36-34(32(45)30(43)26(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h13,17-19,21-36,40-46H,6-12,14-16H2,1-5H3/t17-,18+,19+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1 |
| InChI Key | URNUXDFCHWVPIM-FVTIMSCXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H62O13 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20R)-20-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5242a380-8658-11ee-8a0b-1f56a1bcf2be.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20R)-20-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 98.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.74% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.70% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.10% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.52% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.95% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.79% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.33% | 94.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.82% | 92.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.31% | 92.86% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.21% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.14% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.05% | 92.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.86% | 95.83% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.90% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.89% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.94% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.92% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.91% | 98.99% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.71% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.05% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 162949818 |
| LOTUS | LTS0069663 |
| wikiData | Q105277888 |