Glycoside
GD135153
Name:
[3,4,5-tris(acetyloxy)-6-[(1,4-dihydroxy-7-methoxy-6-methyl-5,8-dioxo-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-5,8-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetateFormula:
C40H46O23S2Smiles:
COC1=C(C)C(=O)c2c(O)c(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(O)c2C1=OAglycone:
COC(C)=O.COC(C)=O.COC1=C(C)C(=O)c2c(O)c(S)c(S)c(O)c2C1=OSugarmoiety:
CC(=O)OC1OC(O)OC(O)C1OC(C)=O.CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | 1.75 | Num_rotatable_bonds: | 15 |
| MolWt: | 958.92 | Num_heavy_atoms: | 65 |
| TPSA: | 312.69 | 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 |
AD54660
Formula: C12H10O5S2
Smiles:
COC1=C(C)C(=O)c2c(O)c(S)c(S)c(O)c2C1=O| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.17 |
| AlogP: | 1.97 | Num_rotatable_bonds: | 1 |
| MolWt: | 298.34 | Num_heavy_atoms: | 19 |
| TPSA: | 83.83 | NumAromaticRings: | 1 |
