Glycoside
GD133686
Name:
(5-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C42H44O19Smiles:
COc1cc(C=CC(=O)OCC2OC(COC(=O)C=Cc3ccc(O)cc3)(OC3OC(CO)C(O)C(O)C3OC(C)=O)C(OC(=O)C=Cc3ccc(O)cc3)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC(=O)OC1C(OC2(O)OC(O)C(O)C2O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.33 |
| AlogP: | 1.09 | Num_rotatable_bonds: | 16 |
| MolWt: | 852.8 | Num_heavy_atoms: | 61 |
| TPSA: | 283.73 | NumAromaticRings: | 3 |
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 |
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 |
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
