[(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(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]oxy-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate
| Internal ID | e9516fdf-8235-4c36-bc5e-b5414e06e769 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(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]oxy-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C(C2OC(=O)C)CCC45C3CCC6(C4(O5)CCC6C7CC(=O)OC7)C)C)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2OC(=O)C)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7CC(=O)OC7)C)C)OC)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 |
| InChI | InChI=1S/C44H68O19/c1-19-37(62-40-36(53)34(51)32(49)27(61-40)18-56-39-35(52)33(50)31(48)26(16-45)60-39)25(54-5)15-30(57-19)59-24-8-10-41(3)23(38(24)58-20(2)46)6-12-43-28(41)9-11-42(4)22(7-13-44(42,43)63-43)21-14-29(47)55-17-21/h19,21-28,30-40,45,48-53H,6-18H2,1-5H3/t19-,21?,22-,23+,24+,25-,26-,27-,28-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44-/m1/s1 |
| InChI Key | FJXBNUYAJZVOID-GNXKRHTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H68O19 |
| Molecular Weight | 901.00 g/mol |
| Exact Mass | 900.43547994 g/mol |
| Topological Polar Surface Area (TPSA) | 271.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(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]oxy-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/776cbf40-8829-11ee-97da-fb20210072f0.jpg "2D Structure of [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(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]oxy-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.43% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.68% | 92.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.17% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.99% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.26% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.05% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.98% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.64% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.58% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.71% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.60% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.03% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.31% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.12% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.01% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.64% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.70% | 97.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.02% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.86% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.82% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.61% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.50% | 94.33% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.28% | 96.33% |
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.
| Parepigynum funingense |
| PubChem | 101725698 |
| LOTUS | LTS0129086 |
| wikiData | Q104996389 |