Glycoside
GD134381
Name:
(6-{[4-(acetyloxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoateFormula:
C40H50O23Smiles:
COc1cc(C=CC(=O)OC2C(OC(C)=O)C(CO)OC2(CO)OC2OC(COC(=O)C=Cc3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
CC(=O)OC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)OC1CO.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.53 |
| AlogP: | -3.39 | Num_rotatable_bonds: | 17 |
| MolWt: | 898.82 | Num_heavy_atoms: | 63 |
| TPSA: | 345.81 | NumAromaticRings: | 2 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
