Glycoside
GD147940
Name:
6-[(18-acetyl-12-{[3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropoxy)oxan-2-yl]oxy}-11-ethyl-8-hydroxy-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl)methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3-bromo-5-chloro-2-ethyl-4,6-dihydroxybenzoateFormula:
C53H74O17ClBrSmiles:
CCc1c(Br)c(O)c(Cl)c(O)c1C(=O)OC1C(C)OC(OCC2=CC=CCC(O)C(C)=CC(CC)C(OC3OC(C)(C)C(OCC(C)C)C(O)C3O)C(C)=CC(C)=CCC(C(C)=O)OC2=O)C(OC)C1OAglycone:
CC(C)CO.CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)=O)CC=C(C)C=C(C)C1O.CCc1c(Br)c(O)c(Cl)c(O)c1C(=O)OSugarmoiety:
CC1(C)OC(O)C(O)C(O)C1O.COC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.63 |
| AlogP: | 7.03 | Num_rotatable_bonds: | 14 |
| MolWt: | 1086.5 | Num_heavy_atoms: | 71 |
| TPSA: | 246.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD02964
Formula: C25H36O6
Smiles:
CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)=O)CC=C(C)C=C(C)C1O| HBA: | 6 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.52 |
| AlogP: | 3.34 | Num_rotatable_bonds: | 3 |
| MolWt: | 432.56 | Num_heavy_atoms: | 31 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
AD06374
Formula: C4H10O
Smiles:
CC(C)CO| HBA: | 1 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 1 |
| MolWt: | 74.12 | Num_heavy_atoms: | 5 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD48078
Formula: C10H8O4ClBr
Smiles:
CCc1c(Br)c(O)c(Cl)c(O)c1C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 2.77 | Num_rotatable_bonds: | 2 |
| MolWt: | 295.52 | Num_heavy_atoms: | 15 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
