Centellasaponin A
| Internal ID | f6a41aaa-ecdf-4f7b-8d19-438dbd0427a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4=C6CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)O)O)C)C)(C)C)O)O)O)CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4=C6CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)O)O)C)C)(C)C)O)O)O)CO)O)O)O |
| InChI | InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8-20H2,1-7H3 |
| InChI Key | UKZNRIQOGQPWHP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C48H78O19 |
| Molecular Weight | 959.10 g/mol |
| Exact Mass | 958.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
| 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 | 99.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.83% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.07% | 97.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.33% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.55% | 81.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.24% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.17% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.73% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.33% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.08% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.74% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.52% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.46% | 91.07% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.02% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.74% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.35% | 92.50% |
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 | 73816484 |
| LOTUS | LTS0037510 |
| wikiData | Q105274986 |