Glycoside
GD130562
Name:
4-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C49H58O26Smiles:
COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)cc3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1OAglycone:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.CC1OC(OCC2OC(O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.51 |
| AlogP: | -2.06 | Num_rotatable_bonds: | 14 |
| MolWt: | 1062.98 | Num_heavy_atoms: | 75 |
| TPSA: | 402.57 | NumAromaticRings: | 4 |
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 |
AD01682
Formula: C16H12O7
Smiles:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.06 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 316.26 | Num_heavy_atoms: | 23 |
| TPSA: | 120.36 | NumAromaticRings: | 3 |
