Glycoside
GD147201
Name:
4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoateFormula:
C36H48O18Smiles:
CCOC(=O)OC1CC2C(COC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)=COC(C)(OC(=O)CC(C)C)C2C1(O)OC(=O)OCCAglycone:
CCOC(=O)OC1CC2C(CO)=COC(C)(OC(=O)CC(C)C)C2C1(O)OC(=O)OCC.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.61 |
| AlogP: | 2.03 | Num_rotatable_bonds: | 14 |
| MolWt: | 768.76 | Num_heavy_atoms: | 54 |
| TPSA: | 252.5 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD49607
Formula: C21H32O11
Smiles:
CCOC(=O)OC1CC2C(CO)=COC(C)(OC(=O)CC(C)C)C2C1(O)OC(=O)OCC| HBA: | 11 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.76 |
| AlogP: | 2.24 | Num_rotatable_bonds: | 8 |
| MolWt: | 460.48 | Num_heavy_atoms: | 32 |
| TPSA: | 147.05 | NumAromaticRings: | 0 |
