[(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 | 0 references 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!
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| PubChem | 163010719 |
| LOTUS | LTS0080510 |
| wikiData | Q105243936 |