Glycoside
GD150981
Name:
(3,4,5-trihydroxy-6-{[4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxan-2-yl)methyl acetateFormula:
C32H42O16Smiles:
COc1ccc(C2CC(O)c3c(c(C)c(OC4OC(CO)C(O)C(O)C4O)c(C)c3OC3OC(COC(C)=O)C(O)C(O)C3O)O2)cc1Aglycone:
COC(C)=O.COc1ccc(C2CC(O)c3c(O)c(C)c(O)c(C)c3O2)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.59 |
| AlogP: | -1.2 | Num_rotatable_bonds: | 9 |
| MolWt: | 682.67 | Num_heavy_atoms: | 48 |
| TPSA: | 243.52 | 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 |
AD02908
Formula: C18H20O5
Smiles:
COc1ccc(C2CC(O)c3c(O)c(C)c(O)c(C)c3O2)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 3.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 316.35 | Num_heavy_atoms: | 23 |
| TPSA: | 79.15 | NumAromaticRings: | 2 |
