Glycoside
GD134722
Name:
4-({[5-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoateFormula:
C32H42O14Smiles:
CC(=O)OC1C(CO)OC(OCC2=COC(OC(=O)CC(C)C)C3C2CCC3(O)CO)C(OC(=O)C=Cc2ccc(O)cc2)C1OAglycone:
CC(C)CC(=O)OC1OC=C(CO)C2CCC(O)(CO)C12.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC(=O)OC1C(CO)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.59 |
| AlogP: | 0.92 | Num_rotatable_bonds: | 12 |
| MolWt: | 650.67 | Num_heavy_atoms: | 46 |
| TPSA: | 207.74 | 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 |
AD05245
Formula: C15H24O6
Smiles:
CC(C)CC(=O)OC1OC=C(CO)C2CCC(O)(CO)C12| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 0.56 | Num_rotatable_bonds: | 5 |
| MolWt: | 300.35 | Num_heavy_atoms: | 21 |
| TPSA: | 96.22 | NumAromaticRings: | 0 |
