Glycoside
GD000646
Name:
5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoateFormula:
C39H46O20Smiles:
CC(=O)OC[C@@H]1O[C@H](OCCc2ccc(O)c(O)c2)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1Aglycone:
COC(C)=O.O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC(=O)OC1C(C)OC(OC2C(O)C(O)OC(O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.49 |
| AlogP: | 1.84 | Num_rotatable_bonds: | 15 |
| MolWt: | 834.78 | Num_heavy_atoms: | 59 |
| TPSA: | 275.64 | NumAromaticRings: | 2 |
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 |
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD00128
Formula: C8H10O3
Smiles:
OCCc1ccc(O)c(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 154.16 | Num_heavy_atoms: | 11 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
