Glycoside
GD156678
Name:
barlerinosideFormula:
C41H56O24Smiles:
CC1OC(OC2C(O)C(C)OC(OC3C(O)C(OCCc4ccc(O)c(O)c4)OC(COC4OC(CO)C(O)C(O)C4O)C3OC(=O)C=Cc3ccc(O)c(O)c3)C2O)C(O)C(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(C)OC(OC3C(O)C(O)OC(COC4OC(CO)C(O)C(O)C4O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.63 |
| AlogP: | -4.34 | Num_rotatable_bonds: | 15 |
| MolWt: | 932.88 | Num_heavy_atoms: | 65 |
| TPSA: | 383.36 | NumAromaticRings: | 2 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD00128
Formula: C8H10O3
Smiles:
OCCc1ccc(O)c(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 154.16 | Num_heavy_atoms: | 11 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
