Calendulagycoside C 6'-O-N-Methyl Ester
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL449026 | |
| PubChem: | 44566501 | |
| IUPAC: | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate | |
| Standard InChI: | InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-34(57)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-36(59)37(35(58)38(67-42)39(60)62-8)66-40-33(56)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,50-59H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,40-,41-,42+,46-,47+,48+,49-/m0/s1 | |
| Standard InChI Key: | FBNHNCMZFHURCE-IGKQOAJFSA-N | |
| SMILES: | COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O | |
Molecular propeties
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| AlogP: | 0.32 | |
|---|---|---|
| Hydrogen bonds acceptors: | 19 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 8 | |
| Molecular Weight: | 970.51 | |
| Topological polar surface area: | 301 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.918 | |
| Number of carbons: | 49 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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