3,4,5-Trihydroxy-6-[[8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
| Internal ID | b454d1f3-c6d9-4d2e-b9c4-3613dd696f9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 3,4,5-trihydroxy-6-[[8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C |
| SMILES (Isomeric) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C |
| InChI | InChI=1S/C36H58O12/c1-31(2)13-18-17-7-8-20-32(3)11-10-22(47-30-25(42)23(40)24(41)26(48-30)29(45)46)33(4,15-37)19(32)9-12-34(20,5)35(17,6)14-21(39)36(18,16-38)28(44)27(31)43/h7,18-28,30,37-44H,8-16H2,1-6H3,(H,45,46) |
| InChI Key | NXUZSZLFZAMZLC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H58O12 |
| Molecular Weight | 682.80 g/mol |
| Exact Mass | 682.39282728 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 2.10 |
| 121686-42-8 |
![2D Structure of 3,4,5-Trihydroxy-6-[[8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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/2023/11/156dcec0-8533-11ee-acdb-29f1ab148dea.jpg "2D Structure of 3,4,5-Trihydroxy-6-[[8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.32% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.71% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.51% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.38% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.59% | 90.17% |
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 | 14258867 |
| LOTUS | LTS0072617 |
| wikiData | Q105187340 |