(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 3c22db06-0682-48c6-bcd0-518f620d4fef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)C)O)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)C)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C36H60O9/c1-31(2)14-20-19-8-9-23-32(3)12-11-26(45-30-29(43)28(42)27(41)21(17-37)44-30)33(4,18-38)22(32)10-13-34(23,5)35(19,6)16-25(40)36(20,7)24(39)15-31/h8,20-30,37-43H,9-18H2,1-7H3/t20-,21+,22+,23+,24-,25-,26-,27+,28-,29+,30-,32-,33-,34+,35+,36+/m0/s1 |
| InChI Key | BLRQKIVNBOIGEU-UMCVERNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O9 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/52990410-869e-11ee-9b8e-b906f6e92268.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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 | 94.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.35% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.89% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.34% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.13% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.25% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.11% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.82% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.26% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.55% | 95.50% |
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.
| Ligularia veitchiana |
| PubChem | 11296639 |
| LOTUS | LTS0174699 |
| wikiData | Q104938120 |