Glycoside
GD125665
Name:
1-[2,3-dihydroxy-5-(3-hydroxy-2-methylprop-1-en-1-yl)oxolan-3-yl]-7-({5-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3a,3b,6,6-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehydeFormula:
C46H74O18Smiles:
CC(=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(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=O)C1CCC1(C)C2CCC2CCCC21CSugarmoiety:
CC1OC(OC2C(O)OCC(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O.OC1CC(O)(O)C(O)O1Other Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.93 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 10 |
| MolWt: | 915.08 | Num_heavy_atoms: | 64 |
| TPSA: | 283.98 | 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 |
AD50832
Formula: C22H36O2
Smiles:
CC1(C)C(O)CCC2(C=O)C1CCC1(C)C2CCC2CCCC21C| HBA: | 2 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.95 |
| AlogP: | 4.99 | Num_rotatable_bonds: | 1 |
| MolWt: | 332.53 | Num_heavy_atoms: | 24 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
