Glycoside
GD015690
Name:
SYMPLOCOSOSIDE AFormula:
C63H100O23Smiles:
CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)CCC=C(C)C)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)OC)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@@]3(C)[C@H](O)[C@H](O)[C@@]12COAglycone:
CCC(C)C(=O)OC1C(OC(=O)C=C(C)CCC=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21COSugarmoiety:
COC(=O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.86 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 18 |
| MolWt: | 1225.47 | Num_heavy_atoms: | 86 |
| TPSA: | 356.81 | NumAromaticRings: | 0 |
Unique Aglycone
AD02207
Formula: C45H72O8
Smiles:
CCC(C)C(=O)OC1C(OC(=O)C=C(C)CCC=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO| HBA: | 8 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.82 |
| AlogP: | 7.87 | Num_rotatable_bonds: | 9 |
| MolWt: | 741.06 | Num_heavy_atoms: | 53 |
| TPSA: | 133.52 | NumAromaticRings: | 0 |
