Glycoside
GD128056
Name:
Mer-Wf3010Formula:
C45H60O16Smiles:
CC=CC=CC=CC(=O)OCC1OC(OC2C(CO)OC3(OCc4cc(O)cc(O)c43)C(O)C2OC(=O)C=CC=CCC(O)C(C)=CC=CCCC(C)CC)C(O)C(O)C1OAglycone:
CC=CC=CC=CC(=O)OC.CCC(C)CCC=CC=C(C)C(O)CC=CC=CC(=O)OC1C(O)C(CO)OC2(OCc3cc(O)cc(O)c32)C1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.51 |
| AlogP: | 3.06 | Num_rotatable_bonds: | 19 |
| MolWt: | 856.96 | Num_heavy_atoms: | 61 |
| TPSA: | 251.36 | NumAromaticRings: | 1 |
Unique Aglycone
AD00621
Formula: C31H42O10
Smiles:
CCC(C)CCC=CC=C(C)C(O)CC=CC=CC(=O)OC1C(O)C(CO)OC2(OCc3cc(O)cc(O)c32)C1O| HBA: | 10 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.52 |
| AlogP: | 3.0 | Num_rotatable_bonds: | 12 |
| MolWt: | 574.67 | Num_heavy_atoms: | 41 |
| TPSA: | 166.14 | NumAromaticRings: | 1 |
AD51875
Formula: C9H12O2
Smiles:
CC=CC=CC=CC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 1.85 | Num_rotatable_bonds: | 3 |
| MolWt: | 152.19 | Num_heavy_atoms: | 11 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
