Glycoside
GD140367
Name:
Isoscoparin 2''-(6-(E)-P-Coumaroylglucoside)Formula:
C37H38O18Smiles:
COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c(O)cc3o2)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1OSugarmoiety:
OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.35 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 10 |
| MolWt: | 770.69 | Num_heavy_atoms: | 55 |
| TPSA: | 295.73 | NumAromaticRings: | 4 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD03755
Formula: C16H12O6
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.06 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
