Glycoside
GD037275
Name:
IsomartynosideFormula:
C31H40O15Smiles:
COc1ccc(CCO[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(OC)c3)[C@H](O)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1ccc(CCO)cc1OSugarmoiety:
CC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.52 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 12 |
| MolWt: | 652.65 | Num_heavy_atoms: | 46 |
| TPSA: | 223.29 | NumAromaticRings: | 2 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD01182
Formula: C9H12O3
Smiles:
COc1ccc(CCO)cc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 0.94 | Num_rotatable_bonds: | 3 |
| MolWt: | 168.19 | Num_heavy_atoms: | 12 |
| TPSA: | 49.69 | NumAromaticRings: | 1 |
