[3,4,5-Trihydroxy-6-(hydroxymethyl)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 | 97328ab4-d4cd-4cce-9018-78866d551b95 |
| 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] 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)CO)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)CO)O)O)O)C |
| InChI | InChI=1S/C36H58O11S/c1-31(2)14-16-36(30(41)46-29-28(40)27(39)26(38)22(19-37)45-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(47-48(42,43)44)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-40H,9-19H2,1-7H3,(H,42,43,44) |
| InChI Key | IGHHZARDNLOPKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O11S |
| Molecular Weight | 698.90 g/mol |
| Exact Mass | 698.36998384 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)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/fa946c00-8532-11ee-898b-db9385d85b12.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)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 | 97.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.61% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.18% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.55% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.93% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.60% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.89% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.87% | 94.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.60% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.02% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.15% | 91.19% |
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.
| Gypsophila perfoliata |
| PubChem | 73816157 |
| LOTUS | LTS0082955 |
| wikiData | Q105112640 |