(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-6-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 87a6cd09-c710-4dc7-b91a-2bfed04268b4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-6-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C4(C(C5C(O4)CC6C5(CCC7C6CC=C8C7(C(CC(C8)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)CO)OCC3=C)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](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@@H]([C@@]4([C@H]([C@H]5[C@@H](O4)C[C@@H]6[C@@]5(CC[C@H]7[C@H]6CC=C8[C@@]7([C@@H](C[C@@H](C8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)CO)OCC3=C)O)C)O)O)O |
| InChI | InChI=1S/C56H88O28/c1-18-17-73-56(48(72)44(18)80-51-43(71)39(67)45(21(4)76-51)81-49-41(69)37(65)33(61)19(2)74-49)27(14-57)32-28(84-56)13-26-24-8-7-22-11-23(60)12-31(55(22,6)25(24)9-10-54(26,32)5)79-53-47(83-50-42(70)38(66)34(62)20(3)75-50)46(36(64)30(16-59)78-53)82-52-40(68)35(63)29(15-58)77-52/h7,19-21,23-53,57-72H,1,8-17H2,2-6H3/t19-,20-,21+,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-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1 |
| InChI Key | RTYUSHDNAHVYKF-MGPIQWEFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H88O28 |
| Molecular Weight | 1209.30 g/mol |
| Exact Mass | 1208.54621215 g/mol |
| Topological Polar Surface Area (TPSA) | 434.00 Ų |
| XlogP | -5.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-6-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2a7c2310-85f8-11ee-9d98-7d36cb5ac350.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-6-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-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 | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.04% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.74% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.26% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.88% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.12% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.78% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.98% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.02% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.36% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.33% | 98.46% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.57% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.51% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.45% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.97% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.68% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.44% | 92.94% |
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.
| Trillium erectum |
| PubChem | 163030914 |
| LOTUS | LTS0202322 |
| wikiData | Q105245497 |