Glycoside
GD142026
Name:
methyl 1-{[3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-methyl-6-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylateFormula:
C38H46O20Smiles:
COC(=O)C1=COC(OC2OC(COC(C)=O)C(OC(=O)C=Cc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)C(OC(C)=O)C2OC(C)=O)C2C(C)C(=O)CC12Aglycone:
COC(=O)C1=COC(O)C2C(C)C(=O)CC12.COC(C)=O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.58 |
| AlogP: | -0.79 | Num_rotatable_bonds: | 13 |
| MolWt: | 822.77 | Num_heavy_atoms: | 58 |
| TPSA: | 275.64 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD11439
Formula: C11H14O5
Smiles:
COC(=O)C1=COC(O)C2C(C)C(=O)CC12| HBA: | 5 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.64 |
| AlogP: | 0.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 226.23 | Num_heavy_atoms: | 16 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
