Glycoside
GD132588
Name:
1-[methoxy(oxo)methane]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylFormula:
C46H56O28Smiles:
CC1OC(OCC2OC(OC3=C(c4cc(O)c(O)c(O)c4)[OH+]C4=CC(OC5OC(COC(=O)c6ccc(OC7OC(CO)C(O)C(O)C7O)cc6)C(O)C(O)C5O)=C[C](O)C4=C3)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)c1ccc(O)cc1.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 8 |
| HBD: | 18 | FractionCSP3: | 0.52 |
| AlogP: | -5.28 | Num_rotatable_bonds: | 14 |
| MolWt: | 1056.93 | Num_heavy_atoms: | 74 |
| TPSA: | 456.85 | NumAromaticRings: | 2 |
Unique Aglycone
AD00517
Formula: C8H8O3
Smiles:
COC(=O)c1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD44981
Formula: C15H13O7
Smiles:
OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 134.18 | NumAromaticRings: | 1 |
