3,4,5-Trihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
| Internal ID | 81261568-50be-4c9c-8807-c5bd8ade469e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 3,4,5-trihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)O)CO)(C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)O)CO)(C)C |
| InChI | InChI=1S/C41H64O12/c1-9-21(2)34(50)51-28-18-36(3,4)16-23-22-10-11-25-37(5)14-13-27(52-35-31(47)29(45)30(46)32(53-35)33(48)49)38(6,19-42)24(37)12-15-39(25,7)40(22,8)17-26(44)41(23,28)20-43/h9-10,23-32,35,42-47H,11-20H2,1-8H3,(H,48,49) |
| InChI Key | MPEBNLCBBCTOHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H64O12 |
| Molecular Weight | 748.90 g/mol |
| Exact Mass | 748.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7ae3a690-85fd-11ee-95c6-a7a4c58866bf.jpg "2D Structure of 3,4,5-Trihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-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 | 95.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.57% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.71% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.81% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.49% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.65% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.53% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.55% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.08% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.48% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.62% | 92.62% |
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.
| Gymnema sylvestre |
| PubChem | 85229250 |
| LOTUS | LTS0071128 |
| wikiData | Q105169447 |