Glycoside
GD138892
Name:
Newbouldioside AFormula:
C34H46O20Smiles:
COc1cc(C(=O)OCC2(O)COC(OC3C(OCCc4ccc(O)c(O)c4)OC(CO)C(OC4OC(C)C(O)C(O)C4O)C3O)C2O)cc(OC)c1OAglycone:
COC(=O)c1cc(OC)c(O)c(OC)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(CO)OC(O)C(OC3OCC(O)(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.62 |
| AlogP: | -2.64 | Num_rotatable_bonds: | 14 |
| MolWt: | 774.72 | Num_heavy_atoms: | 54 |
| TPSA: | 302.44 | NumAromaticRings: | 2 |
Unique Aglycone
AD00094
Formula: C10H12O5
Smiles:
COC(=O)c1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 3 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 64.99 | 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 |
