Glycoside
GD133082
Name:
Eryngioside CFormula:
C54H88O24Smiles:
CC1(C)CC(OC2OC(CO)C(O)C(O)C2O)C2(CO)C(=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CC(O)C2(CO)C(=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(OC3C(O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 9 |
| HBD: | 15 | FractionCSP3: | 0.94 |
| AlogP: | -3.41 | Num_rotatable_bonds: | 13 |
| MolWt: | 1121.27 | Num_heavy_atoms: | 78 |
| TPSA: | 394.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD10462
Formula: C30H48O4
Smiles:
CC1(C)CC(O)C2(CO)C(=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 5.29 | Num_rotatable_bonds: | 1 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
