Glycoside
GD024009
Name:
2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoateFormula:
C55H82O22Smiles:
COc1cc(C(=O)O[C@@H]2[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](O[C@@H]4C[C@@H]5[C@@H]6CC=C7C[C@H](O)CC[C@@]7(C)[C@H]6CC[C@@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@H]3O)OC[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc(OC)c1OCAglycone:
CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COc1cc(C(=O)O)cc(OC)c1OCSugarmoiety:
CC(=O)OC1C(O)OCC(O)C1OC1OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.8 |
| AlogP: | 1.87 | Num_rotatable_bonds: | 18 |
| MolWt: | 1095.24 | Num_heavy_atoms: | 77 |
| TPSA: | 314.58 | NumAromaticRings: | 1 |
Unique Aglycone
AD01328
Formula: C27H44O4
Smiles:
CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.89 |
| AlogP: | 4.65 | Num_rotatable_bonds: | 5 |
| MolWt: | 432.65 | Num_heavy_atoms: | 31 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD07161
Formula: C10H12O5
Smiles:
COc1cc(C(=O)O)cc(OC)c1OC| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 4 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
