Glycoside
GD154138
Name:
5-hydroxy-2-(hydroxymethyl)-6-[(3-methyl-6,7-dioxooct-2-en-1-yl)oxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C30H40O14Smiles:
CC(=O)C(=O)CCC(C)=CCOC1OC(CO)C(OC(=O)C=Cc2ccc(O)cc2)C(OC2OC(C)C(O)C(O)C2O)C1OAglycone:
CC(=O)C(=O)CCC(C)=CCO.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.57 |
| AlogP: | -0.49 | Num_rotatable_bonds: | 13 |
| MolWt: | 624.64 | Num_heavy_atoms: | 44 |
| TPSA: | 218.74 | 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 |
AD61260
Formula: C9H14O3
Smiles:
CC(=O)C(=O)CCC(C)=CCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.56 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 5 |
| MolWt: | 170.21 | Num_heavy_atoms: | 12 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
