Glycoside
GD139561
Name:
ethyl 2-{[9a-formyl-3,3a,8-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-5-methyloxolane-3-carboxylateFormula:
C31H44O11Smiles:
CCOC(=O)C1(O)CC(C)OC1OC1CC2CCC3C(CCC4(C)C(C5=CC(=O)OC5)CC(O)C34O)C2(C=O)CC1OAglycone:
CC12CCC3C(CCC4CC(O)C(O)CC43C=O)C1(O)C(O)CC2C1=CC(=O)OC1.CCOC=OSugarmoiety:
CC1CC(O)(O)C(O)O1Other Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.84 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 6 |
| MolWt: | 592.68 | Num_heavy_atoms: | 42 |
| TPSA: | 169.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD10917
Formula: C3H6O2
Smiles:
CCOC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD56278
Formula: C23H32O7
Smiles:
CC12CCC3C(CCC4CC(O)C(O)CC43C=O)C1(O)C(O)CC2C1=CC(=O)OC1| HBA: | 7 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.83 |
| AlogP: | 0.72 | Num_rotatable_bonds: | 2 |
| MolWt: | 420.5 | Num_heavy_atoms: | 30 |
| TPSA: | 124.29 | NumAromaticRings: | 0 |
