4a-O-methyl 2-O-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
| Internal ID | 361ef204-a2bb-4b28-b050-141f6fbfd7e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 4a-O-methyl 2-O-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H66O13/c1-21-28(44)30(46)32(48)34(53-21)54-27-12-13-39(5)25(37(27,2)3)11-14-41(7)26(39)10-9-22-23-19-38(4,35(49)55-33-31(47)29(45)24(43)20-52-33)15-17-42(23,36(50)51-8)18-16-40(22,41)6/h9,21,23-34,43-48H,10-20H2,1-8H3/t21-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38+,39-,40+,41+,42-/m0/s1 |
| InChI Key | AFBIXSHWUSHOGY-NVFPOENHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H66O13 |
| Molecular Weight | 779.00 g/mol |
| Exact Mass | 778.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of 4a-O-methyl 2-O-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/40192710-85f1-11ee-b502-6fc6544db761.jpg "2D Structure of 4a-O-methyl 2-O-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate")
| 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 | 99.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.80% | 97.36% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.37% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.24% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.82% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.85% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.40% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.70% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.62% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.41% | 96.21% |
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.
| Taverniera aegyptiaca |
| PubChem | 10747797 |
| LOTUS | LTS0122980 |
| wikiData | Q104910900 |