Glycoside
GD143440
Name:
6-{[3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-4-yl]oxy}-2-[(acetyloxy)methyl]-4,5-dihydroxyoxan-3-yl propanoateFormula:
C46H58O23Smiles:
CCC(=O)OC1C(COC(C)=O)OC(OC2C(O)C(Oc3c(-c4ccc(OC)cc4)oc4c(CC=C(C)C)c(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(C)C2OC(C)=O)C(O)C1OAglycone:
CCC(=O)O.COC(C)=O.COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1Sugarmoiety:
CC(=O)OC1C(C)OC(O)C(O)C1OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.57 |
| AlogP: | -0.01 | Num_rotatable_bonds: | 16 |
| MolWt: | 978.95 | Num_heavy_atoms: | 69 |
| TPSA: | 335.56 | NumAromaticRings: | 3 |
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 |
AD00155
Formula: C3H6O2
Smiles:
CCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD10075
Formula: C21H20O6
Smiles:
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.19 |
| AlogP: | 4.09 | Num_rotatable_bonds: | 4 |
| MolWt: | 368.39 | Num_heavy_atoms: | 27 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
