Mubenoside A
| Internal ID | 93f23aac-ac31-4bf4-9c06-e062c2b0cacf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-hydroxy-10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)OC5C(C(C(CO5)O)O)O)OC6C(C(C(CO6)O)O)O)C)CC=C7C3(CCC8(C7CC(CC8)(C)O)C(=O)O)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)OC5C(C(C(CO5)O)O)O)OC6C(C(C(CO6)O)O)O)C)CC=C7C3(CCC8(C7CC(CC8)(C)O)C(=O)O)C)C)C |
| InChI | InChI=1S/C45H72O17/c1-40(2)26-9-12-44(6)27(8-7-21-22-17-41(3,56)13-15-45(22,39(54)55)16-14-43(21,44)5)42(26,4)11-10-28(40)60-38-35(62-37-33(53)30(50)24(48)20-58-37)34(31(51)25(18-46)59-38)61-36-32(52)29(49)23(47)19-57-36/h7,22-38,46-53,56H,8-20H2,1-6H3,(H,54,55) |
| InChI Key | OYDWTLURLATONI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H72O17 |
| Molecular Weight | 885.00 g/mol |
| Exact Mass | 884.47695082 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 0.80 |
| 135630-75-0 |
| 2-hydroxy-10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| DTXSID50929090 |
| 2-hydroxy-2,6a,6b,9,9,12a-hexamethyl-10-{[pentopyranosyl-(1->2)-[pentopyranosyl-(1->3)]hexopyranosyl]oxy}-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2h)-carboxylic acid |
| 3,20-Dihydroxy-30-norolean-12-en-28-oic acid 3-O-(beta-xylopyranosyl(1-2)-alpha-arabinopyranosyl(1-3))-beta-glucopyranside |
| 30-Norolean-12-en-28-oic acid, 3-((O-alpha-L-arabinopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-beta-D-glucopyranosyl)oxy)-20-hydroxy-, (3beta,20alpha)- |
| 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 | 97.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.53% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.85% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.68% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.31% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.24% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.06% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
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.
| Akebia trifoliata |
| Stauntonia hexaphylla |
| PubChem | 195810 |
| LOTUS | LTS0105353 |
| wikiData | Q82903932 |