Glycoside
GD001293
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}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoateFormula:
C47H68O15Smiles:
COc1ccc(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]2O)cc1Aglycone:
CC(C)CCC(=O)C(C)C1(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: | 15 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.77 |
| AlogP: | 4.02 | Num_rotatable_bonds: | 13 |
| MolWt: | 873.05 | Num_heavy_atoms: | 62 |
| TPSA: | 216.97 | 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 |
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 |
