(2R,3R,4R,5R,6S)-2-[[(4R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | 1f09b257-971b-4ed0-95ff-23566429c9fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(4R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)O)C)C)C)C)(C)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CC(C[C@@H]3[C@]2(CC[C@@]4(C3=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O)C)C)C)C)(C)C)O)O)O |
| InChI | InChI=1S/C36H60O7/c1-20-27(39)28(40)29(41)30(42-20)43-26-18-31(2,3)17-22-21-9-10-24-33(5)13-12-25(38)34(6,19-37)23(33)11-14-36(24,8)35(21,7)16-15-32(22,26)4/h9,20,22-30,37-41H,10-19H2,1-8H3/t20-,22-,23+,24+,25-,26+,27-,28+,29+,30-,32+,33-,34+,35+,36+/m0/s1 |
| InChI Key | CTQUTKHBCCSLBB-MHQKHJEGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O7 |
| Molecular Weight | 604.90 g/mol |
| Exact Mass | 604.43390425 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[[(4R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/72bcce00-8328-11ee-9e21-bbb64d988da4.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[[(4R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-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 |
|---|---|---|---|---|
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.14% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.43% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.84% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.10% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.59% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.95% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.42% | 89.00% |
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.
| Erythrina sigmoidea |
| PubChem | 102066412 |
| LOTUS | LTS0197333 |
| wikiData | Q104969996 |