Centellasaponin B
| Internal ID | af2be35d-0bff-42bb-9149-77fe11b21a93 |
| 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] 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3 |
| InChI Key | JSQCMNXZFPMWES-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C42H68O16 |
| Molecular Weight | 829.00 g/mol |
| Exact Mass | 828.45073608 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | 0.40 |
| (+)-Centellasaponin B |
| CHEBI:176324 |
| [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.72% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.20% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.47% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.55% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.48% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.50% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.95% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.59% | 96.21% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.56% | 95.83% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.24% | 97.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.73% | 96.61% |
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.
| Centella asiatica |
| PubChem | 85411973 |
| LOTUS | LTS0233311 |
| wikiData | Q105134526 |