Glycoside
GD001424
Name:
Quiquesetinerviuside EFormula:
C43H46O20Smiles:
COc1cc(C=CC(=O)OC[C@@H]2O[C@@](CO)(O[C@@H]3O[C@H](CO)[C@H](OC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@H]3OC(C)=O)[C@H](OC(=O)C=Cc3ccc(O)c(OC)c3)[C@H]2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C=CC(=O)O)ccc1O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC(=O)OC1C(OC2(CO)OC(O)C(O)C2O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.35 |
| AlogP: | 1.1 | Num_rotatable_bonds: | 17 |
| MolWt: | 882.82 | Num_heavy_atoms: | 63 |
| TPSA: | 292.96 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
