Glycoside
GD146050
Name:
3-(benzoyloxy)-5-hydroxy-2-(1-{7-[(5-hydroxy-3-methoxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-1H,2H,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethoxy)-6-(hydroxymethyl)oxan-4-yl benzoateFormula:
C54H74O18Smiles:
COC1C(OC2CCC3(C)C(CCC4C5=CCC(C(C)OC6OC(CO)C(O)C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)C5(C)CCC43)C2)OC(C)C(O)C1OC1OC(CO)C(O)C(O)C1OAglycone:
CC(O)C1CC=C2C3CCC4CC(O)CCC4(C)C3CCC21C.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
COC1C(O)OC(C)C(O)C1OC1OC(CO)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 9 |
| HBD: | 7 | FractionCSP3: | 0.7 |
| AlogP: | 3.19 | Num_rotatable_bonds: | 14 |
| MolWt: | 1011.17 | Num_heavy_atoms: | 72 |
| TPSA: | 258.82 | NumAromaticRings: | 2 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD58589
Formula: C21H34O2
Smiles:
CC(O)C1CC=C2C3CCC4CC(O)CCC4(C)C3CCC21C| 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 |
