Matesaponin 5
| Internal ID | 34c229e9-2de3-4c64-a674-6e7242bb11e0 |
| 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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-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(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1C)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1C)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C65H106O31/c1-24-11-16-65(60(84)96-58-49(82)44(77)40(73)32(91-58)23-86-54-50(83)45(78)52(31(21-68)90-54)94-57-48(81)43(76)39(72)30(20-67)89-57)18-17-63(7)27(36(65)25(24)2)9-10-34-62(6)14-13-35(61(4,5)33(62)12-15-64(34,63)8)92-59-53(95-55-46(79)41(74)37(70)26(3)87-55)51(28(69)22-85-59)93-56-47(80)42(75)38(71)29(19-66)88-56/h9,24-26,28-59,66-83H,10-23H2,1-8H3 |
| InChI Key | KQIHCENNAZOODK-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C65H106O31 |
| Molecular Weight | 1383.50 g/mol |
| Exact Mass | 1382.6718066 g/mol |
| Topological Polar Surface Area (TPSA) | 492.00 Ų |
| XlogP | -3.00 |
| 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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.70% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.83% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.53% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.70% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.31% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.98% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.43% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.34% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.57% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.28% | 96.77% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.25% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
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.
| Ilex paraguariensis |
| PubChem | 131753118 |
| LOTUS | LTS0147408 |
| wikiData | Q104400364 |