Glycoside
GD144705
Name:
4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}oxane-2-carboxylic acidFormula:
C47H72O21Smiles:
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC(OCC(=O)O)C(O)C(=O)O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1.O=C(O)COC(O)C(O)C(=O)OSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.87 |
| AlogP: | 0.28 | Num_rotatable_bonds: | 14 |
| MolWt: | 973.07 | Num_heavy_atoms: | 68 |
| TPSA: | 346.19 | NumAromaticRings: | 0 |
Unique Aglycone
AD00356
Formula: C30H48O4
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 6.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD47215
Formula: C5H8O7
Smiles:
O=C(O)COC(O)C(O)C(=O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.6 |
| AlogP: | -2.15 | Num_rotatable_bonds: | 5 |
| MolWt: | 180.11 | Num_heavy_atoms: | 12 |
| TPSA: | 124.29 | NumAromaticRings: | 0 |
