Glycoside
GD134697
Name:
[3,4,5-trihydroxy-6-(1-{3-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethoxy)oxan-2-yl]methyl 3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]benzoateFormula:
C41H58O15Smiles:
COc1cc(C(=O)OCC2OC(OC(C)C3CC(O)C4C5CCC6=CC(=O)CCC6(C)C5CCC34C)C(O)C(O)C2O)ccc1OC1OC(C)C(O)C(O)C1OAglycone:
CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C.COC(=O)c1ccc(O)c(OC)c1Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.76 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 9 |
| MolWt: | 790.9 | Num_heavy_atoms: | 56 |
| TPSA: | 231.13 | NumAromaticRings: | 1 |
Unique Aglycone
AD00095
Formula: C9H10O4
Smiles:
COC(=O)c1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.19 | Num_rotatable_bonds: | 2 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD22764
Formula: C21H32O3
Smiles:
CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.86 |
| AlogP: | 3.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 332.48 | Num_heavy_atoms: | 24 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
