Glycoside
GD120588
Name:
{6-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetateFormula:
C42H54O25Smiles:
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(CO)C(OC6OC(C)C(O)C(O)C6OC6OC(COC(C)=O)C(O)C(O)C6O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1Aglycone:
COC(C)=O.COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1Sugarmoiety:
CC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.62 |
| AlogP: | -4.58 | Num_rotatable_bonds: | 14 |
| MolWt: | 958.87 | Num_heavy_atoms: | 67 |
| TPSA: | 382.34 | 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 |
AD02166
Formula: C16H12O5
Smiles:
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.06 |
| AlogP: | 2.88 | Num_rotatable_bonds: | 2 |
| MolWt: | 284.27 | Num_heavy_atoms: | 21 |
| TPSA: | 79.9 | NumAromaticRings: | 3 |
