Melilotoside B
| Internal ID | a1ce2dc8-1ec8-4883-af19-53e53ebcdc77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[4,5-dihydroxy-2-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| InChI | InChI=1S/C41H68O12/c1-36(2)16-22-21-8-9-26-38(4)12-11-28(39(5,20-43)25(38)10-13-41(26,7)40(21,6)15-14-37(22,3)27(45)17-36)52-35-33(29(46)23(44)19-50-35)53-34-32(49)31(48)30(47)24(18-42)51-34/h8,22-35,42-49H,9-20H2,1-7H3 |
| InChI Key | AXJVNOOPMFNEHF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C41H68O12 |
| Molecular Weight | 753.00 g/mol |
| Exact Mass | 752.47107760 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 3.30 |
| CHEBI:169339 |
| 2-[4,5-dihydroxy-2-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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 | 96.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.45% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.68% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.03% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.86% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.91% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.73% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
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.
| Melilotus albus |
| Melilotus officinalis |
| PubChem | 73834062 |
| LOTUS | LTS0199704 |
| wikiData | Q104920607 |