Glycoside
GD119207
Name:
4-(acetyloxy)-2-[(acetyloxy)methyl]-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C43H36O17Smiles:
CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)C=Cc2ccc(O)cc2)C(OC(C)=O)C1OC(=O)C=Cc1ccc(O)cc1Aglycone:
COC(C)=O.O=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC(=O)OC1C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.19 |
| AlogP: | 4.84 | Num_rotatable_bonds: | 12 |
| MolWt: | 824.74 | Num_heavy_atoms: | 60 |
| TPSA: | 255.02 | NumAromaticRings: | 5 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
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 |
AD00022
Formula: C15H10O6
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
