Glycoside

GD154038
Name:
6-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C31H44O14Smiles:
CC(=CCOC1OC(CO)C(OC(=O)C=Cc2ccc(O)cc2)C(OC2OC(C)C(O)C(O)C2O)C1O)CC=CC(C)(C)OOAglycone:
CC(=CCO)CC=CC(C)(C)OO.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: | 7 | FractionCSP3: | 0.58 |
AlogP: | 0.79 | Num_rotatable_bonds: | 13 |
MolWt: | 640.68 | Num_heavy_atoms: | 45 |
TPSA: | 214.06 | NumAromaticRings: | 1 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1HBA: | 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 |
AD61220
Formula: C10H18O3
Smiles:
CC(=CCO)CC=CC(C)(C)OOHBA: | 3 | RingCount: | 0 |
HBD: | 2 | FractionCSP3: | 0.6 |
AlogP: | 2.14 | Num_rotatable_bonds: | 5 |
MolWt: | 186.25 | Num_heavy_atoms: | 13 |
TPSA: | 49.69 | NumAromaticRings: | 0 |