Glycoside
GD149187
Name:
(4-{[3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C45H52O20Smiles:
COc1ccc(CCOC2OC(COC(=O)C=Cc3ccc(O)c(OC)c3)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C2O)cc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C=CC(=O)O)ccc1O.COc1ccc(CCO)cc1OSugarmoiety:
CC(=O)OC1C(OC2C(O)C(O)OC(O)C2O)OC(C)C(O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.42 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 18 |
| MolWt: | 912.89 | Num_heavy_atoms: | 65 |
| TPSA: | 270.96 | NumAromaticRings: | 3 |
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 |
AD01182
Formula: C9H12O3
Smiles:
COc1ccc(CCO)cc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 0.94 | Num_rotatable_bonds: | 3 |
| MolWt: | 168.19 | Num_heavy_atoms: | 12 |
| TPSA: | 49.69 | NumAromaticRings: | 1 |
