Glycoside
GD119195
Name:
6-[6-({2-[(6-{7'-acetyl-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy}-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxan-3-yl)oxy]-3-hydroxy-5-methoxy-6-methyloxan-4-yl}oxy)-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxan]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoateFormula:
C62H86O32Cl2Smiles:
COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)OC1C(O)CC(OC2C(O)CC3(OC2C)OC2C(C)OC(OC4C(O)C(OC5C(CO)OC(OC6OCC7OC8(OC7C6OC(=O)C(C)C)OC(C)C(O)(C(C)=O)C6OCOC68)C(OC)C5O)OC(C)C4OC)CC2(C)O3)OC1CAglycone:
CC(=O)C1(O)C(C)OC2(OC3COC(O)C(OC(=O)C(C)C)C3O2)C2OCOC21.CC1OC2(CC(O)C1O)OC1C(C)OC(O)CC1(C)O2.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)OSugarmoiety:
CC1OC(O)CC(O)C1O.COC1C(C)OC(OC2C(CO)OC(O)C(OC)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 11 |
| HBD: | 7 | FractionCSP3: | 0.85 |
| AlogP: | 0.4 | Num_rotatable_bonds: | 17 |
| MolWt: | 1390.22 | Num_heavy_atoms: | 94 |
| TPSA: | 395.88 | NumAromaticRings: | 1 |
Unique Aglycone
AD01435
Formula: C11H8O4Cl2
Smiles:
COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 2 |
| MolWt: | 251.06 | Num_heavy_atoms: | 15 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD23886
Formula: C18H26O11
Smiles:
CC(=O)C1(O)C(C)OC2(OC3COC(O)C(OC(=O)C(C)C)C3O2)C2OCOC21| HBA: | 11 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | -1.18 | Num_rotatable_bonds: | 3 |
| MolWt: | 418.4 | Num_heavy_atoms: | 29 |
| TPSA: | 139.21 | NumAromaticRings: | 0 |
AD23887
Formula: C13H22O7
Smiles:
CC1OC2(CC(O)C1O)OC1C(C)OC(O)CC1(C)O2| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.53 | Num_rotatable_bonds: | 0 |
| MolWt: | 290.31 | Num_heavy_atoms: | 20 |
| TPSA: | 97.61 | NumAromaticRings: | 0 |
