Glycoside
GD147099
Name:
6-{[12-({3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl}oxy)-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-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 3,5-dichloro-2,4-dihydroxy-6-methylbenzoateFormula:
C53H72O18Cl2Smiles:
CCC1C=C(C)C(O)CC=CC=C(COC2OC(C)C(OC(=O)c3c(C)c(Cl)c(O)c(Cl)c3O)C(O)C2OC)C(=O)OC(C(C)O)CC=C(C)C=C(C)C1OC1OC(C)(C)C(OC(=O)C(C)C)C(O)C1OAglycone:
CC(C)C(=O)O.CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)O)CC=C(C)C=C(C)C1O.Cc1c(Cl)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: | 18 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.63 |
| AlogP: | 5.98 | Num_rotatable_bonds: | 12 |
| MolWt: | 1044.03 | Num_heavy_atoms: | 71 |
| TPSA: | 266.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD00350
Formula: C4H8O2
Smiles:
CC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD06775
Formula: C25H38O6
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: | 4 | FractionCSP3: | 0.56 |
| AlogP: | 3.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 434.57 | Num_heavy_atoms: | 31 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
AD46897
Formula: C10H6O4Cl2
Smiles:
Cc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 2.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 237.04 | Num_heavy_atoms: | 14 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
