[(3R,4S,5R,6S)-4-acetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
| Internal ID | afef54d6-ad9e-47ef-95f0-fe196d14066a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3R,4S,5R,6S)-4-acetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC(C6C(C)C(CCC(C)C)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)OC(=O)C)OC(=O)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3C[C@@H](CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]6([C@H]5C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)OC(=O)C)OC(=O)C)O)O)O |
| InChI | InChI=1S/C48H78O19/c1-20(2)9-12-30(53)21(3)35-31(64-45-41(59)39(57)37(55)32(18-49)65-45)17-29-27-11-10-25-15-26(52)16-34(48(25,8)28(27)13-14-47(29,35)7)66-46-43(67-44-40(58)38(56)36(54)22(4)61-44)42(63-24(6)51)33(19-60-46)62-23(5)50/h10,20-22,26-46,49,52-59H,9,11-19H2,1-8H3/t21-,22+,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 | OLBXKKFMVMOIDA-ARGHCLQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H78O19 |
| Molecular Weight | 959.10 g/mol |
| Exact Mass | 958.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(3R,4S,5R,6S)-4-acetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9751cca0-85cc-11ee-b6af-6747723a5b25.jpg "2D Structure of [(3R,4S,5R,6S)-4-acetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 | 98.88% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.04% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.31% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.29% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.40% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.35% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.85% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.64% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.06% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.53% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.30% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.89% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.68% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.17% | 92.50% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.17% | 94.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.09% | 98.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.76% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.60% | 95.58% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.54% | 94.73% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.46% | 97.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.97% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.47% | 90.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.99% | 89.44% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.89% | 92.78% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.89% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.41% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.97% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.59% | 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.
| Ruscus hypophyllum |
| PubChem | 101847658 |
| LOTUS | LTS0078023 |
| wikiData | Q105193898 |