Glycoside
GD150107
Name:
methyl 3-ethylidene-4-(2-oxo-2-{[3,4,5-tris(acetyloxy)-6-{2-[4-(acetyloxy)phenyl]ethoxy}oxan-2-yl]methoxy}ethyl)-2-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylateFormula:
C47H58O25Smiles:
CC=C1C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OCCc2ccc(OC(C)=O)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(=O)Oc1ccc(CCO)cc1.CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.57 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 20 |
| MolWt: | 1022.96 | Num_heavy_atoms: | 72 |
| TPSA: | 309.15 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD02763
Formula: C12H16O6
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC| HBA: | 6 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 256.25 | Num_heavy_atoms: | 18 |
| TPSA: | 82.06 | NumAromaticRings: | 0 |
AD21996
Formula: C10H12O3
Smiles:
CC(=O)Oc1ccc(CCO)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.15 | Num_rotatable_bonds: | 3 |
| MolWt: | 180.2 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
