Glycoside
GD133350
Name:
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acidFormula:
C33H40O24Smiles:
O=C(OC1CC(O)(C(=O)O)CC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1Aglycone:
O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 15 | FractionCSP3: | 0.55 |
| AlogP: | -4.71 | Num_rotatable_bonds: | 11 |
| MolWt: | 820.66 | Num_heavy_atoms: | 57 |
| TPSA: | 410.04 | NumAromaticRings: | 2 |
Unique Aglycone
AD53976
Formula: C21H20O14
Smiles:
O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1| HBA: | 14 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.29 |
| AlogP: | -0.36 | Num_rotatable_bonds: | 5 |
| MolWt: | 496.38 | Num_heavy_atoms: | 35 |
| TPSA: | 251.74 | NumAromaticRings: | 2 |
