Glycoside
GD120012
Name:
methyl 4-{[2-acetyl-6,7-bis(acetyloxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-3-ethenyl-2-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylateFormula:
C39H47O18NSmiles:
C=CC1C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC=C(C(=O)OC)C1CC1c2cc(OC(C)=O)c(OC(C)=O)cc2CCN1C(C)=OAglycone:
C=CC1C(O)OC=C(C(=O)OC)C1CC1c2cc(OC(C)=O)c(OC(C)=O)cc2CCN1C(C)=O.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.54 |
| AlogP: | 2.3 | Num_rotatable_bonds: | 13 |
| MolWt: | 817.79 | Num_heavy_atoms: | 58 |
| TPSA: | 232.1 | 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 |
AD48163
Formula: C25H29O9N
Smiles:
C=CC1C(O)OC=C(C(=O)OC)C1CC1c2cc(OC(C)=O)c(OC(C)=O)cc2CCN1C(C)=O| HBA: | 10 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.44 |
| AlogP: | 2.2 | Num_rotatable_bonds: | 6 |
| MolWt: | 487.51 | Num_heavy_atoms: | 35 |
| TPSA: | 128.67 | NumAromaticRings: | 1 |
