[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 070f7209-9478-4c86-82a8-be025945f909 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-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)C)OS(=O)(=O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OS(=O)(=O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C |
| InChI | InChI=1S/C42H68O16S/c1-37(2)14-16-42(36(50)57-35-33(49)31(47)29(45)24(56-35)20-54-34-32(48)30(46)28(44)23(19-43)55-34)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(58-59(51,52)53)38(3,4)25(39)10-13-41(26,40)7/h8,22-35,43-49H,9-20H2,1-7H3,(H,51,52,53) |
| InChI Key | FYBHGBVHRPQYQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O16S |
| Molecular Weight | 861.00 g/mol |
| Exact Mass | 860.42280725 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/0e796150-86e0-11ee-af96-e78a89c7c1eb.jpg "2D Structure of [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-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 |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.48% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.18% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.34% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.38% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.92% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.32% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.11% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.80% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
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.
| Hedera helix |
| Meryta denhamii |
| PubChem | 75052602 |
| LOTUS | LTS0102554 |
| wikiData | Q105004395 |