(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
| Internal ID | 2b7d98be-8ee2-430e-810c-703d6e411a82 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20-,22+,23-,24+,25+,26+,27+,28-,29+,33+,34-,35+,36-/m1/s1 |
| InChI Key | PUOQHFWXBKTHST-LLQWSZHJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O9 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e18c1000-8608-11ee-b95a-ada2751bc94a.jpg "2D Structure of (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic 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 | 95.74% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.83% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.82% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.92% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.53% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.32% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.91% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.83% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.28% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.16% | 99.23% |
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.
| Stenostomum acreanum |
| Uncaria guianensis |
| PubChem | 101602332 |
| LOTUS | LTS0275711 |
| wikiData | Q105215179 |