Glycoside
GD141776
Name:
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,6a,6b,11,11,14b-hexamethyl-docosahydropicene-4,8a-dicarboxylic acidFormula:
C48H78O20Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(OCC2OC(OC3C(O)C(O)OC(CO)C3O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.96 |
| AlogP: | -0.15 | Num_rotatable_bonds: | 11 |
| MolWt: | 975.13 | Num_heavy_atoms: | 68 |
| TPSA: | 332.28 | NumAromaticRings: | 0 |
Unique Aglycone
AD57090
Formula: C30H48O5
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.93 |
| AlogP: | 6.38 | Num_rotatable_bonds: | 2 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
