Glycoside
GD119066
Name:
2-{[2-({1-[2,3-dihydroxy-5-(3-hydroxy-2-methylprop-1-en-1-yl)oxolan-3-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl}oxy)-5-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triolFormula:
C47H78O18Smiles:
CC(=CC1CC(O)(C2CCC3(C)C2CCC2C4(C)CCC(OC5OCC(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1)COAglycone:
C=C(C)CO.CC1(C)C(O)CCC2(C)C1CCC1(C)C2CCC2CCCC21CSugarmoiety:
CC1OC(OC2C(O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.OC1CC(O)(O)C(O)O1Other Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.96 |
| AlogP: | -0.05 | Num_rotatable_bonds: | 10 |
| MolWt: | 931.12 | Num_heavy_atoms: | 65 |
| TPSA: | 287.14 | NumAromaticRings: | 0 |
Unique Aglycone
AD47659
Formula: C4H8O
Smiles:
C=C(C)CO| HBA: | 1 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.55 | Num_rotatable_bonds: | 1 |
| MolWt: | 72.11 | Num_heavy_atoms: | 5 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD47660
Formula: C22H38O
Smiles:
CC1(C)C(O)CCC2(C)C1CCC1(C)C2CCC2CCCC21C| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 5.81 | Num_rotatable_bonds: | 0 |
| MolWt: | 318.55 | Num_heavy_atoms: | 23 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
