Glycoside
GD150333
Name:
3-(4-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl)-3-(carboxymethoxy)-2-hydroxypropanoic acidFormula:
C47H74O19Smiles:
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6(C(OCC(=O)O)C(O)C(=O)O)C(O)C(O)OC(CO)C6O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.O=C(O)COCC(O)C(=O)OSugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.89 |
| AlogP: | 0.6 | Num_rotatable_bonds: | 12 |
| MolWt: | 943.09 | Num_heavy_atoms: | 66 |
| TPSA: | 319.89 | NumAromaticRings: | 0 |
Unique Aglycone
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD60059
Formula: C5H8O6
Smiles:
O=C(O)COCC(O)C(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.6 |
| AlogP: | -1.47 | Num_rotatable_bonds: | 5 |
| MolWt: | 164.11 | Num_heavy_atoms: | 11 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
