[(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2S,3S,4S,6R)-2-hydroxy-6-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxyoxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate
| Internal ID | c9a5e145-e4aa-4718-820f-5140a9919d71 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2S,3S,4S,6R)-2-hydroxy-6-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxyoxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)OC6CC(C(C(O6)O)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)OC)C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C[C@@H]([C@@H]([C@H](O6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)OC(=O)C)OC)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)OC)O |
| InChI | InChI=1S/C55H90O25/c1-22(71-52-48(46(69-9)37(59)23(2)72-52)80-51-43(65)41(63)39(61)34(77-51)21-70-50-42(64)40(62)38(60)33(20-56)76-50)29-12-13-30-28-11-10-26-18-27(14-16-54(26,5)31(28)15-17-55(29,30)6)75-35-19-32(67-7)44(49(66)78-35)79-53-47(74-25(4)57)45(68-8)36(58)24(3)73-53/h10,22-24,27-53,56,58-66H,11-21H2,1-9H3/t22-,23+,24+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50+,51-,52+,53-,54-,55+/m0/s1 |
| InChI Key | JXCFDDPACIZQGK-GRPZHFDSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H90O25 |
| Molecular Weight | 1151.30 g/mol |
| Exact Mass | 1150.57711835 g/mol |
| Topological Polar Surface Area (TPSA) | 349.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2S,3S,4S,6R)-2-hydroxy-6-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxyoxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/806705d0-8651-11ee-a39a-c51ff22a935d.jpg "2D Structure of [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2S,3S,4S,6R)-2-hydroxy-6-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxyoxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 96.76% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.03% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.40% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.06% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.45% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.36% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.24% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.81% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.24% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.95% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.77% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.72% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.31% | 99.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.19% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.68% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.15% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.12% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.23% | 89.50% |
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.
| Periploca sepium |
| PubChem | 162936076 |
| LOTUS | LTS0214319 |
| wikiData | Q105136516 |