[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10S,13R,14S,16S,17S)-3-[(2R,3R,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | c3a495f0-8eec-47dd-a50d-bab84b30e823 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10S,13R,14S,16S,17S)-3-[(2R,3R,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CC(=O)C7(C(C6CC=C5C4)CC(C7C(C)C(CCC(C)C)O)OC8C(C(C(C(O8)COC(=O)C)O)O)O)C)C)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O[C@H]4CC[C@]5([C@H]6CC(=O)[C@@]7([C@H]([C@H]6CC=C5C4)C[C@@H]([C@H]7[C@H](C)[C@H](CCC(C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)COC(=O)C)O)O)O)C)C)CO)O)O)O |
| InChI | InChI=1S/C53H86O23/c1-20(2)9-12-30(56)21(3)35-31(72-50-44(66)41(63)38(60)33(74-50)19-68-24(6)55)16-29-27-11-10-25-15-26(13-14-52(25,7)28(27)17-34(57)53(29,35)8)71-51-47(76-49-43(65)40(62)37(59)23(5)70-49)45(67)46(32(18-54)73-51)75-48-42(64)39(61)36(58)22(4)69-48/h10,20-23,26-33,35-51,54,56,58-67H,9,11-19H2,1-8H3/t21-,22+,23-,26+,27+,28+,29+,30+,31+,32+,33+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,47-,48+,49-,50-,51-,52-,53+/m1/s1 |
| InChI Key | LTDYJAJKLBEZOH-UTUWVDOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H86O23 |
| Molecular Weight | 1091.20 g/mol |
| Exact Mass | 1090.55598899 g/mol |
| Topological Polar Surface Area (TPSA) | 360.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10S,13R,14S,16S,17S)-3-[(2R,3R,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e555c4a0-853c-11ee-9ac8-357e1a8de832.jpg "2D Structure of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10S,13R,14S,16S,17S)-3-[(2R,3R,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl 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 | 99.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.45% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.71% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.59% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.33% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.97% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.47% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.95% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.16% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.63% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.15% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.73% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.60% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.89% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.20% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.45% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.47% | 89.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.04% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.99% | 91.24% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.98% | 97.36% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.66% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.54% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.46% | 98.59% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.41% | 94.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.63% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.04% | 99.23% |
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.
| Dioscorea spongiosa |
| PubChem | 162902287 |
| LOTUS | LTS0051962 |
| wikiData | Q105156907 |