[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate
| Internal ID | 9b1b66de-14c8-4652-b3b1-571a6ca0fe5c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OS(=O)(=O)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)OS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| InChI | InChI=1S/C44H70O21S/c1-18(16-58-39-36(52)35(51)33(49)28(15-45)61-39)8-11-44(54)19(2)30-27(64-44)14-25-23-7-6-21-12-22(65-66(55,56)57)13-29(43(21,5)24(23)9-10-42(25,30)4)62-41-38(32(48)26(46)17-59-41)63-40-37(53)34(50)31(47)20(3)60-40/h6,19-20,22-41,45-54H,1,7-17H2,2-5H3,(H,55,56,57)/t19-,20-,22+,23+,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+/m0/s1 |
| InChI Key | PTQPDYUSTXGHHN-VMBATOMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70O21S |
| Molecular Weight | 967.10 g/mol |
| Exact Mass | 966.41303041 g/mol |
| Topological Polar Surface Area (TPSA) | 339.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/2080efb0-8662-11ee-a523-137c375c4778.jpg "2D Structure of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.89% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.95% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.38% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.26% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.03% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.51% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.43% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.09% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.85% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.88% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.66% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.36% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.30% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.35% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.04% | 96.90% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.83% | 98.46% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.94% | 97.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.27% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.82% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.78% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.12% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.96% | 95.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.84% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.77% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
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 colchicus |
| PubChem | 162860070 |
| LOTUS | LTS0080925 |
| wikiData | Q105214840 |