Glycoside
GD136322
Name:
2-[(2-{1-[7-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triolFormula:
C52H86O22Smiles:
COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)OC5OC(C)C(O)C(O)C5OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CCC43)C2)OC(C)C1OC1CC(O)C(O)C(C)O1Aglycone:
CC(O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12CSugarmoiety:
CC1OC(O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O.COC1CC(O)OC(C)C1OC1CC(O)C(O)C(C)O1Other Identifiers
Properties
| HBA: | 22 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.96 |
| AlogP: | -0.78 | Num_rotatable_bonds: | 14 |
| MolWt: | 1063.24 | Num_heavy_atoms: | 74 |
| TPSA: | 324.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD45290
Formula: C21H34O2
Smiles:
CC(O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C| HBA: | 2 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 4.31 | Num_rotatable_bonds: | 1 |
| MolWt: | 318.5 | Num_heavy_atoms: | 23 |
| TPSA: | 40.46 | NumAromaticRings: | 0 |
Sugarmoiety
SD08037
CC1OC(O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O.COC1CC(O)OC(C)C1OC1CC(O)C(O)C(C)O1