Glycoside
GD150904
Name:
Pa 46101 BFormula:
C61H86O22Smiles:
CCC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(CCCCC3(C)C=C1C(=O)O)C(C)=CC1C(OC3OC(C)C(OC(=O)c4c(C)cccc4OC)C(OC4CC(O)C(OC)C(C)O4)C3O)C(OC3OC(C)C(OC)C(C)(O)C3OC)CCC12Aglycone:
CCC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(CCCCC3(C)C=C1C(=O)O)C(C)=CC1C(O)C(O)CCC12.COc1cccc(C)c1C(=O)OSugarmoiety:
COC1C(C)OC(O)C(OC)C1(C)O.COC1C(O)CC(OC2C(O)C(C)OC(O)C2O)OC1COther Identifiers
Properties
| HBA: | 22 | RingCount: | 9 |
| HBD: | 5 | FractionCSP3: | 0.74 |
| AlogP: | 6.07 | Num_rotatable_bonds: | 14 |
| MolWt: | 1171.34 | Num_heavy_atoms: | 83 |
| TPSA: | 289.42 | NumAromaticRings: | 1 |
Unique Aglycone
AD44814
Formula: C9H10O3
Smiles:
COc1cccc(C)c1C(=O)O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 2 |
| MolWt: | 166.18 | Num_heavy_atoms: | 12 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD50333
Formula: C30H40O9
Smiles:
CCC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(CCCCC3(C)C=C1C(=O)O)C(C)=CC1C(O)C(O)CCC12| HBA: | 9 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.7 |
| AlogP: | 3.95 | Num_rotatable_bonds: | 2 |
| MolWt: | 544.64 | Num_heavy_atoms: | 39 |
| TPSA: | 150.59 | NumAromaticRings: | 0 |
