Glycoside
GD130455
Name:
(3,4-dihydroxy-6-{[3,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetateFormula:
C30H34O18Smiles:
COc1cc(-c2oc3c(O)c(O)cc(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3c(=O)c2O)ccc1OAglycone:
COC(C)=O.COc1cc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2O)ccc1OSugarmoiety:
CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.47 |
| AlogP: | -1.11 | Num_rotatable_bonds: | 8 |
| MolWt: | 682.58 | Num_heavy_atoms: | 48 |
| TPSA: | 284.73 | NumAromaticRings: | 3 |
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 |
AD46459
Formula: C16H12O8
Smiles:
COc1cc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2O)ccc1O| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.06 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 2 |
| MolWt: | 332.26 | Num_heavy_atoms: | 24 |
| TPSA: | 140.59 | NumAromaticRings: | 3 |
