[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate
| Internal ID | c69827ba-848b-4cdf-80f3-3f2d04c6f0ea |
| 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] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=C2C1C)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=C2C1C)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O |
| InChI | InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8-9,20-21,23-27,29-35,42-48H,10-19H2,1-7H3 |
| InChI Key | ARZWMFZMUXWEKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H64O12 |
| Molecular Weight | 748.90 g/mol |
| Exact Mass | 748.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f30b53f0-8656-11ee-8eb8-b36a535529fe.jpg "2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-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 | 97.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.02% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.14% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.83% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.52% | 97.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.36% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.84% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.53% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.17% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.15% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.07% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.39% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.03% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.94% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.54% | 96.21% |
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.
| Sanguisorba officinalis |
| PubChem | 73025283 |
| LOTUS | LTS0062114 |
| wikiData | Q104917693 |