Glycoside
GD000167
Name:
LAPATHOSIDE AFormula:
C50H50O21Smiles:
COc1cc(C=CC(=O)OC[C@@H]2O[C@H](O[C@@]3(COC(=O)C=Cc4ccc(O)c(OC)c4)O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@H]3OC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@H](O)[C@H]2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OC1OC(OC2(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.28 |
| AlogP: | 2.5 | Num_rotatable_bonds: | 19 |
| MolWt: | 986.93 | Num_heavy_atoms: | 71 |
| TPSA: | 313.19 | NumAromaticRings: | 4 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
