Glycoside
GD155524
Name:
2-{[2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triolFormula:
C39H50O21Smiles:
OCC1CC(OCC2OC(Oc3cc4c(cc3C3OCC5C(c6ccc7c(c6)OCO7)OCC35)OCO4)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OAglycone:
COC1CC(CO)C(O)C(O)C1O.Oc1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2Sugarmoiety:
OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.69 |
| AlogP: | -3.29 | Num_rotatable_bonds: | 11 |
| MolWt: | 854.81 | Num_heavy_atoms: | 60 |
| TPSA: | 303.83 | NumAromaticRings: | 2 |
Unique Aglycone
AD14203
Formula: C20H18O7
Smiles:
Oc1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2| HBA: | 7 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 2.92 | Num_rotatable_bonds: | 2 |
| MolWt: | 370.36 | Num_heavy_atoms: | 27 |
| TPSA: | 75.61 | NumAromaticRings: | 2 |
AD47730
Formula: C8H16O5
Smiles:
COC1CC(CO)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.9 | Num_rotatable_bonds: | 2 |
| MolWt: | 192.21 | Num_heavy_atoms: | 13 |
| TPSA: | 90.15 | NumAromaticRings: | 0 |
