Glycoside
GD157695
Name:
{6-[(2-{[2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetateFormula:
C29H32O18Smiles:
CC(=O)OCC1OC(OC2C(Oc3c(O)cc4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3O)OC(CO)C(O)C2O)C(O)C(O)C1OAglycone:
COC(C)=O.O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)c(O)cc12Sugarmoiety:
OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.45 |
| AlogP: | -2.14 | Num_rotatable_bonds: | 8 |
| MolWt: | 668.56 | Num_heavy_atoms: | 47 |
| TPSA: | 295.73 | NumAromaticRings: | 3 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD62323
Formula: C15H10O7
Smiles:
O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)c(O)cc12| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.0 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 1 |
| MolWt: | 302.24 | Num_heavy_atoms: | 22 |
| TPSA: | 131.36 | NumAromaticRings: | 3 |
