[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | 7a2199c5-0472-4505-b75b-8755f71e68f5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4CC3)CC(C5C(C)C(CC=C(C)C)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@@H](C[C@H]3[C@]2([C@H]4CC[C@]5([C@H]([C@@H]4CC3)C[C@@H]([C@@H]5[C@H](C)[C@H](CC=C(C)C)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)COC(=O)C)O)O)O)C)C)O)O)O)O |
| InChI | InChI=1S/C41H68O14/c1-18(2)8-11-27(44)19(3)31-28(53-39-37(50)35(48)33(46)29(54-39)17-51-21(5)42)16-26-24-10-9-22-14-23(43)15-30(41(22,7)25(24)12-13-40(26,31)6)55-38-36(49)34(47)32(45)20(4)52-38/h8,19-20,22-39,43-50H,9-17H2,1-7H3/t19-,20+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+/m1/s1 |
| InChI Key | MNSLSKJAZJNTKR-FHRNHMMKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H68O14 |
| Molecular Weight | 785.00 g/mol |
| Exact Mass | 784.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5b95c3b0-85b5-11ee-9a20-b114c642cb9b.jpg "2D Structure of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.39% | 90.17% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 92.39% | 99.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.35% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.98% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.06% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.59% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.97% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.72% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.67% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.99% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.00% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.91% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.42% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.45% | 85.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.14% | 82.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.67% | 95.58% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.42% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.04% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.72% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.37% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.07% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 82.25% | 97.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.40% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.62% | 98.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.43% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.27% | 92.62% |
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.
| PubChem | 163010719 |
| LOTUS | LTS0080510 |
| wikiData | Q105243936 |