Glycoside
GD151480
Name:
Escin IvgFormula:
C53H84O23Smiles:
CC=C(C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21COAglycone:
CC=C(C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21COSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.89 |
| AlogP: | -1.89 | Num_rotatable_bonds: | 13 |
| MolWt: | 1089.23 | Num_heavy_atoms: | 76 |
| TPSA: | 381.97 | NumAromaticRings: | 0 |
Unique Aglycone
AD47083
Formula: C35H56O7
Smiles:
CC=C(C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.86 |
| AlogP: | 4.54 | Num_rotatable_bonds: | 4 |
| MolWt: | 588.83 | Num_heavy_atoms: | 42 |
| TPSA: | 127.45 | NumAromaticRings: | 0 |
