Glycoside
GD156153
Name:
[6-({2-[5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C43H48O23Smiles:
COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c(O)cc3o2)ccc1OC1OC(CO)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.44 |
| AlogP: | -2.63 | Num_rotatable_bonds: | 13 |
| MolWt: | 932.83 | Num_heavy_atoms: | 66 |
| TPSA: | 374.88 | NumAromaticRings: | 4 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD03755
Formula: C16H12O6
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.06 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
