Glycoside
GD125599
Name:
1,5-bis[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl] 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanedioateFormula:
C45H62O26Smiles:
COc1cc(C=CCOC(=O)CC(CC(=O)OCC=Cc2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1OAglycone:
COc1cc(C=CCOC(=O)CC(O)CC(=O)OCC=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.6 |
| AlogP: | -4.14 | Num_rotatable_bonds: | 23 |
| MolWt: | 1018.97 | Num_heavy_atoms: | 71 |
| TPSA: | 387.66 | NumAromaticRings: | 2 |
Unique Aglycone
AD50800
Formula: C27H32O11
Smiles:
COc1cc(C=CCOC(=O)CC(O)CC(=O)OCC=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O| HBA: | 11 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 3.09 | Num_rotatable_bonds: | 14 |
| MolWt: | 532.54 | Num_heavy_atoms: | 38 |
| TPSA: | 150.21 | NumAromaticRings: | 2 |
