Glycoside
GD125389
Name:
2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,4b-dimethyl-2-(prop-1-yn-1-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl)acetic acidFormula:
C33H50O12Smiles:
CC#CC1(C)CCC2C(CC=C3CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)CCC32C)C1CC(=O)OAglycone:
CC#CC1(C)CCC2C(CC=C3CC(O)CCC32C)C1CC(=O)OSugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.85 |
| AlogP: | 0.69 | Num_rotatable_bonds: | 7 |
| MolWt: | 638.75 | Num_heavy_atoms: | 45 |
| TPSA: | 195.6 | NumAromaticRings: | 0 |
Unique Aglycone
AD50706
Formula: C21H30O3
Smiles:
CC#CC1(C)CCC2C(CC=C3CC(O)CCC32C)C1CC(=O)O| HBA: | 3 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.76 |
| AlogP: | 4.01 | Num_rotatable_bonds: | 2 |
| MolWt: | 330.47 | Num_heavy_atoms: | 24 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
