[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 2a4d8cc0-d926-439a-b5e4-87896a631f76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C |
| InChI | InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3 |
| InChI Key | WJMMBVSOQPALFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O9 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 5.00 |
| FT-0775720 |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4d47f7d0-86cc-11ee-ba4e-ad0c16e667e2.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4081 | P13726 | Coagulation factor III |
6.46 nM 0.28 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.94% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.47% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.30% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.29% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.91% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.69% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.18% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.83% | 94.33% |
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.
| Eleutherococcus senticosus |
| Juglans regia |
| PubChem | 53462018 |
| LOTUS | LTS0143534 |
| wikiData | Q105306929 |