Glycoside
GD118105
Name:
1-{[3-({3,4-dihydroxy-4-[(4-hydroxybenzoyloxy)methyl]oxolan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C28H36O16Smiles:
CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4ccc(O)cc4)C3O)C21Aglycone:
CC1(O)CCC2C(C(=O)O)=COC(O)C21.COC(=O)c1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.64 |
| AlogP: | -2.06 | Num_rotatable_bonds: | 9 |
| MolWt: | 628.58 | Num_heavy_atoms: | 44 |
| TPSA: | 251.36 | NumAromaticRings: | 1 |
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 |
AD10227
Formula: C10H14O5
Smiles:
CC1(O)CCC2C(C(=O)O)=COC(O)C21| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.7 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 1 |
| MolWt: | 214.22 | Num_heavy_atoms: | 15 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
