Glycoside
GD157952
Name:
3-(acetyloxy)-2-{[7,10-dihydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyloxan-4-yl 3,4,5-trimethoxybenzoateFormula:
C45H68O13Smiles:
COc1cc(C(=O)OC2C(O)C(C)OC(OC3CC4C5CC=C6CC(O)CCC6(C)C5C(O)CC4(C)C3C(C)C(O)CCC(C)C)C2OC(C)=O)cc(OC)c1OCAglycone:
CC(C)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3C(O)CC21C.COc1cc(C(=O)O)cc(OC)c1OCSugarmoiety:
CC(=O)OC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.78 |
| AlogP: | 5.61 | Num_rotatable_bonds: | 13 |
| MolWt: | 817.03 | Num_heavy_atoms: | 58 |
| TPSA: | 179.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD00238
Formula: C27H46O4
Smiles:
CC(C)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3C(O)CC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.93 |
| AlogP: | 4.3 | Num_rotatable_bonds: | 5 |
| MolWt: | 434.66 | Num_heavy_atoms: | 31 |
| TPSA: | 80.92 | 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 |
