(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 585766c6-045e-4e63-85bc-d8b77165fc8f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)CC=C5C3(CCC6(C5CC(=C)CC6)C(=O)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O |
| InChI | InChI=1S/C35H52O9/c1-18-9-14-35(30(41)42)16-15-33(5)19(20(35)17-18)7-8-22-32(4)12-11-23(31(2,3)21(32)10-13-34(22,33)6)43-29-26(38)24(36)25(37)27(44-29)28(39)40/h7,20-27,29,36-38H,1,8-17H2,2-6H3,(H,39,40)(H,41,42)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,32-,33+,34+,35-/m0/s1 |
| InChI Key | ZXFQVHDGDHOFEX-LJJAJUMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O9 |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/22b6e7a0-845d-11ee-9c0b-7982d3d131e3.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid")
| 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 | 95.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.42% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.91% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.06% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.97% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.95% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.71% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.41% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.00% | 97.36% |
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.
| Anredera baselloides |
| PubChem | 162947063 |
| LOTUS | LTS0251371 |
| wikiData | Q105385505 |