Glycoside
GD124812
Name:
4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-3-(3,4,5-trihydroxybenzoyl)-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acidFormula:
C33H40O23Smiles:
O=C(OC1CC(O)(C(=O)O)CC(C(=O)c2cc(O)c(O)c(O)c2)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1Aglycone:
O=C(OC1CC(O)(C(=O)O)CC(C(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 15 | FractionCSP3: | 0.55 |
| AlogP: | -4.44 | Num_rotatable_bonds: | 11 |
| MolWt: | 804.66 | Num_heavy_atoms: | 56 |
| TPSA: | 400.81 | NumAromaticRings: | 2 |
Unique Aglycone
AD50445
Formula: C21H20O13
Smiles:
O=C(OC1CC(O)(C(=O)O)CC(C(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1| HBA: | 13 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.29 |
| AlogP: | -0.08 | Num_rotatable_bonds: | 5 |
| MolWt: | 480.38 | Num_heavy_atoms: | 34 |
| TPSA: | 242.51 | NumAromaticRings: | 2 |
