Methyl 10-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 23825ca0-fa45-45ac-a137-6825b023f590 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl 10-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H68O12/c1-37(2)15-17-42(36(49)50-8)18-16-40(6)22(23(42)19-37)9-10-27-39(5)13-12-28(38(3,4)26(39)11-14-41(27,40)7)53-35-32(48)33(30(46)25(21-44)52-35)54-34-31(47)29(45)24(20-43)51-34/h9,23-35,43-48H,10-21H2,1-8H3 |
| InChI Key | XTRRZSZCICUYIT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O12 |
| Molecular Weight | 765.00 g/mol |
| Exact Mass | 764.47107760 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of Methyl 10-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/80aece70-8531-11ee-85e8-dd2d9bd85fda.jpg "2D Structure of Methyl 10-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.52% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.51% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.85% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.03% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.74% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.28% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.83% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.33% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 81.22% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.57% | 86.33% |
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.
| Tamilnadia uliginosa |
| PubChem | 162981465 |
| LOTUS | LTS0074797 |
| wikiData | Q105341823 |