Glycoside
GD123005
Name:
[3,4,5-tris(acetyloxy)-6-[(5,8-dihydroxy-7-methyl-1,4-dioxo-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetateFormula:
C39H44O22S2Smiles:
CC(=O)OCC1OC(SC2=C(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(=O)c3c(O)c(C)cc(O)c3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.COC(C)=O.Cc1cc(O)c2c(c1O)C(=O)C(S)=C(S)C2=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.54 |
| AlogP: | 1.63 | Num_rotatable_bonds: | 14 |
| MolWt: | 928.89 | Num_heavy_atoms: | 63 |
| TPSA: | 303.46 | 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 |
AD49617
Formula: C11H8O4S2
Smiles:
Cc1cc(O)c2c(c1O)C(=O)C(S)=C(S)C2=O| HBA: | 4 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.09 |
| AlogP: | 1.86 | Num_rotatable_bonds: | 0 |
| MolWt: | 268.31 | Num_heavy_atoms: | 17 |
| TPSA: | 74.6 | NumAromaticRings: | 1 |
