Glycoside
GD158013
Name:
Barbatoside CFormula:
C37H46O20Smiles:
COc1cc(C=CCOC(=O)CC(C)(OC(C)=O)OC2OC(CO)C(OC(=O)C=Cc3ccc(O)cc3)C(O)C2O)cc(O)c1OC1OC(CO)C(O)C(O)C1OAglycone:
COc1cc(C=CCOC(=O)CC(C)(O)OC(C)=O)cc(O)c1O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.49 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 16 |
| MolWt: | 810.76 | Num_heavy_atoms: | 57 |
| TPSA: | 307.12 | NumAromaticRings: | 2 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD46716
Formula: C16H20O8
Smiles:
COc1cc(C=CCOC(=O)CC(C)(O)OC(C)=O)cc(O)c1O| HBA: | 8 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.38 |
| AlogP: | 1.32 | Num_rotatable_bonds: | 7 |
| MolWt: | 340.33 | Num_heavy_atoms: | 24 |
| TPSA: | 122.52 | NumAromaticRings: | 1 |
