Glycoside
GD134061
Name:
2-{[3-(acetyloxy)-2-({1,7-dihydroxy-9a,11a-dimethyl-1-[(6-methyl-3-oxoheptan-2-yl)oxy]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl}oxy)-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoateFormula:
C47H68O16Smiles:
COc1ccc(C(=O)OC2C(OC3C(O)COC(OC4CC5C6CC=C7CC(O)CCC7(C)C6CCC5(C)C4(O)OC(C)C(=O)CCC(C)C)C3OC(C)=O)OCC(O)C2O)cc1Aglycone:
CC(C)CCC(=O)C(C)OC1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COc1ccc(C(=O)O)cc1Sugarmoiety:
CC(=O)OC1C(O)OCC(O)C1OC1OCC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.77 |
| AlogP: | 3.75 | Num_rotatable_bonds: | 14 |
| MolWt: | 889.05 | Num_heavy_atoms: | 63 |
| TPSA: | 226.2 | NumAromaticRings: | 1 |
Unique Aglycone
AD01329
Formula: C8H8O3
Smiles:
COc1ccc(C(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD54238
Formula: C27H44O5
Smiles:
CC(C)CCC(=O)C(C)OC1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C| HBA: | 5 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.89 |
| AlogP: | 4.38 | Num_rotatable_bonds: | 6 |
| MolWt: | 448.64 | Num_heavy_atoms: | 32 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
