Glycoside
GD138790
Name:
3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl 3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}hexanoateFormula:
C39H50O19Smiles:
COc1cc(C=CCOC(=O)CC(C)(CC(C)=O)OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(C=CCOC(=O)CC(C)(O)CC(C)=O)cc(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.51 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 18 |
| MolWt: | 822.81 | Num_heavy_atoms: | 58 |
| TPSA: | 286.89 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD55995
Formula: C18H24O7
Smiles:
COc1cc(C=CCOC(=O)CC(C)(O)CC(C)=O)cc(OC)c1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.44 |
| AlogP: | 2.09 | Num_rotatable_bonds: | 9 |
| MolWt: | 352.38 | Num_heavy_atoms: | 25 |
| TPSA: | 102.29 | NumAromaticRings: | 1 |
