Glycoside
GD129663
Name:
6-(6-{[(4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)-5-hydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C55H60O28Smiles:
COc1cc(C=CC(=O)Oc2cc3oc(-c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4)cc(=O)c3c(O)c2C2OC(COC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)cc(OC)c1OAglycone:
COc1cc(C=CC(=O)O)cc(OC)c1O.COc1cc(C=CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)cc(OC)c1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.4 |
| AlogP: | -0.99 | Num_rotatable_bonds: | 19 |
| MolWt: | 1169.06 | Num_heavy_atoms: | 83 |
| TPSA: | 428.87 | NumAromaticRings: | 5 |
Unique Aglycone
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
AD50006
Formula: C26H20O9
Smiles:
COc1cc(C=CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)cc(OC)c1O| HBA: | 9 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.08 |
| AlogP: | 4.21 | Num_rotatable_bonds: | 6 |
| MolWt: | 476.44 | Num_heavy_atoms: | 35 |
| TPSA: | 135.66 | NumAromaticRings: | 4 |
