Glycoside
GD121527
Name:
2-[(acetyloxy)methyl]-4-{[3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C37H46O18Smiles:
COc1ccc(CCOC2OC(COC(C)=O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C2O)cc1OAglycone:
COC(C)=O.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: | 18 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.51 |
| AlogP: | 1.3 | Num_rotatable_bonds: | 15 |
| MolWt: | 778.76 | Num_heavy_atoms: | 55 |
| TPSA: | 241.5 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
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 |
