Glycoside
GD106661
Name:
[4,5-bis(acetyloxy)-6-[(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetateFormula:
C36H40O22Smiles:
CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)ccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=OAglycone:
COC(C)=O.COC(C)=O.O=C1C=C(O)C(=O)c2c(O)ccc(O)c21Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC2OC(O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 0.0 | Num_rotatable_bonds: | 13 |
| MolWt: | 824.69 | Num_heavy_atoms: | 58 |
| TPSA: | 295.62 | NumAromaticRings: | 1 |
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 |
AD44199
Formula: C10H6O5
Smiles:
O=C1C=C(O)C(=O)c2c(O)ccc(O)c21| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.92 | Num_rotatable_bonds: | 0 |
| MolWt: | 206.15 | Num_heavy_atoms: | 15 |
| TPSA: | 94.83 | NumAromaticRings: | 1 |
