Glycoside
GD118331
Name:
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C48H58O27Smiles:
CC1OC(OCC2OC(OC3C(=O)c4c(O)cc(O)cc4OC3c3ccc(O)cc3)C(OC(=O)C=Cc3ccc(O)cc3)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1OSugarmoiety:
CC1OC(OCC2OC(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.54 |
| AlogP: | -4.22 | Num_rotatable_bonds: | 15 |
| MolWt: | 1066.97 | Num_heavy_atoms: | 75 |
| TPSA: | 429.89 | NumAromaticRings: | 3 |
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 |
AD04886
Formula: C15H12O6
Smiles:
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.13 |
| AlogP: | 1.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 107.22 | NumAromaticRings: | 2 |
