Glycoside
GD121078
Name:
[5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,4-dihydroxy-6-[4-(5,7,8-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxan-2-yl]methyl acetateFormula:
C31H34O18Smiles:
CC(=O)OCC1OC(OC2C(Oc3ccc(-c4cc(=O)c5c(O)cc(O)c(O)c5o4)cc3)OC(COC(C)=O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(C)=O.COC(C)=O.O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12Sugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.45 |
| AlogP: | -1.28 | Num_rotatable_bonds: | 9 |
| MolWt: | 694.6 | Num_heavy_atoms: | 49 |
| TPSA: | 281.57 | 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 |
AD06991
Formula: C15H10O6
Smiles:
O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
