Melilotoside C
| Internal ID | 68f80041-c26e-4e13-a915-4b7ad9bb0790 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H3 |
| InChI Key | HSIIGHDIPGINSY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C47H78O16 |
| Molecular Weight | 899.10 g/mol |
| Exact Mass | 898.52898640 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | 2.20 |
| CHEBI:192178 |
| 2-[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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.57% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.98% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.71% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.00% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.03% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.05% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.24% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.20% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.81% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.70% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.02% | 89.00% |
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 | 73813306 |
| LOTUS | LTS0188758 |
| wikiData | Q105033061 |