Glycoside
GD147678
Name:
6-acetyl-5,8-dihydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)-5-[2-(octahydro-1H-2-benzopyran-5-yl)ethyl]oxan-2-yl]oxy}naphthalene-2-carboxylic acidFormula:
C31H40O12Smiles:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C(O)(CCC4CCCC5COCCC45)C(O)C3O)c2c1OAglycone:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O)c2c1O.CCC1CCCC2COCCC12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.61 |
| AlogP: | 2.24 | Num_rotatable_bonds: | 8 |
| MolWt: | 604.65 | Num_heavy_atoms: | 43 |
| TPSA: | 203.44 | NumAromaticRings: | 2 |
Unique Aglycone
AD47220
Formula: C14H12O6
Smiles:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O)c2c1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | 2.17 | Num_rotatable_bonds: | 2 |
| MolWt: | 276.24 | Num_heavy_atoms: | 20 |
| TPSA: | 115.06 | NumAromaticRings: | 2 |
AD54544
Formula: C11H20O
Smiles:
CCC1CCCC2COCCC12| HBA: | 1 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 1 |
| MolWt: | 168.28 | Num_heavy_atoms: | 12 |
| TPSA: | 9.23 | NumAromaticRings: | 0 |
