[6-[6-[6-[[12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-4-Hydroxy-2-Methyloxan-3-Yl]Oxy-4-Hydroxy-2-Methyloxan-3-Yl]Oxy-2-Methyl-3-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-4-Yl] Acetate
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL110309 | |
| PubChem: | 3879 | |
| IUPAC: | [6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate | |
| Standard InChI: | InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3 | |
| Standard InChI Key: | JAYAGJDXJIDEKI-UHFFFAOYSA-N | |
| SMILES: | OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1O)O)O | |
Molecular propeties
| ||
| AlogP: | 0.61 | |
|---|---|---|
| Hydrogen bonds acceptors: | 20 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 11 | |
| Number of rings: | 9 | |
| Molecular Weight: | 984.49 | |
| Topological polar surface area: | 288 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.898 | |
| Number of carbons: | 49 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|