(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6S)-6-[(2R,3S,4S,6S)-6-[(1S)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 77a38814-8bf8-4375-8fdf-c3d9c13445ed |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6S)-6-[(2R,3S,4S,6S)-6-[(1S)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4C=CC3C2)CCC5(C(C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC)O)C)C)O)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4C=C[C@H]3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@@H]([C@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC)O)C)C)O)OC)O |
| InChI | InChI=1S/C48H80O18/c1-22-36(50)43(58-9)40(54)45(61-22)63-27-12-15-46(5)26(18-27)10-11-28-29(46)13-16-47(6)30(28)14-17-48(47,55)25(4)62-34-19-31(56-7)41(23(2)59-34)65-35-20-32(57-8)42(24(3)60-35)66-44-39(53)38(52)37(51)33(21-49)64-44/h10-11,22-45,49-55H,12-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1 |
| InChI Key | FSFQRAJQPBXFQX-AWJFFIKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H80O18 |
| Molecular Weight | 945.10 g/mol |
| Exact Mass | 944.53446570 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6S)-6-[(2R,3S,4S,6S)-6-[(1S)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/54b450b0-8637-11ee-9654-117717328367.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6S)-6-[(2R,3S,4S,6S)-6-[(1S)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.34% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.79% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.70% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.20% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.03% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.94% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.47% | 95.58% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.21% | 94.97% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.79% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.95% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.16% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.56% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.47% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.06% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.70% | 97.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.43% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.29% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.12% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.12% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.76% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.56% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.41% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.17% | 97.36% |
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.
| Spinacia oleracea |
| Trachelospermum asiaticum |
| PubChem | 21626497 |
| LOTUS | LTS0261770 |
| wikiData | Q105180158 |