Glycoside
GD133715
Name:
2-(5-{[(2-{[4-(carboxymethyl)-3-ethylidene-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]carbonyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl)acetic acidFormula:
C33H44O21Smiles:
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2C(O)C(CO)OC(OC3OC=C(C(=O)OC)C(CC(=O)O)C3=CC)C2O)C1CC(=O)OAglycone:
CC=C1C(O)OC=C(C(=O)O)C1CC(=O)O.CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.64 |
| AlogP: | -3.1 | Num_rotatable_bonds: | 13 |
| MolWt: | 776.69 | Num_heavy_atoms: | 54 |
| TPSA: | 324.19 | NumAromaticRings: | 0 |
Unique Aglycone
AD03515
Formula: C11H14O6
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.45 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 3 |
| MolWt: | 242.23 | Num_heavy_atoms: | 17 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
AD06074
Formula: C10H12O6
Smiles:
CC=C1C(O)OC=C(C(=O)O)C1CC(=O)O| HBA: | 6 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.4 |
| AlogP: | 0.34 | Num_rotatable_bonds: | 3 |
| MolWt: | 228.2 | Num_heavy_atoms: | 16 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
