Glycoside
GD114147
Name:
7-[(acetyloxy)methyl]-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-dihydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoateFormula:
C32H42O15Smiles:
CC(=O)OCC1(O)C(O)CC2C(COC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21Aglycone:
CC(=O)OCC1(O)C(O)CC2C(CO)=COC(OC(=O)CC(C)C)C21.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.59 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 12 |
| MolWt: | 666.67 | Num_heavy_atoms: | 47 |
| TPSA: | 227.97 | 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 |
AD44856
Formula: C17H26O8
Smiles:
CC(=O)OCC1(O)C(O)CC2C(CO)=COC(OC(=O)CC(C)C)C21| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.76 |
| AlogP: | 0.1 | Num_rotatable_bonds: | 6 |
| MolWt: | 358.39 | Num_heavy_atoms: | 25 |
| TPSA: | 122.52 | NumAromaticRings: | 0 |
