2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
| Internal ID | 42300478-3418-451c-aac0-3a0bd9de7166 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)CC=C5C3(CCC6(C5CC(CC6)(C)C(=O)OC)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)CC=C5C3(CCC6(C5CC(CC6)(C)C(=O)OC)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C |
| InChI | InChI=1S/C42H66O14/c1-37(2)25-10-13-41(6)26(39(25,4)12-11-27(37)55-33-31(48)28(45)23(44)20-53-33)9-8-21-22-18-38(3,35(50)52-7)14-16-42(22,17-15-40(21,41)5)36(51)56-34-32(49)30(47)29(46)24(19-43)54-34/h8,22-34,43-49H,9-20H2,1-7H3 |
| InChI Key | YWERWLJYKHGXRU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O14 |
| Molecular Weight | 795.00 g/mol |
| Exact Mass | 794.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/998df750-85c7-11ee-a9a2-9d042eb13a34.jpg "2D Structure of 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate")
| 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 | 99.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.78% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.69% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.54% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.31% | 94.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.16% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.04% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.30% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.26% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.77% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.42% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.03% | 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.
| Chenopodium quinoa |
| PubChem | 74376551 |
| LOTUS | LTS0205408 |
| wikiData | Q105366493 |