Glycoside
GD019075
Name:
6'-O-Trans-FeruloylnegundosideFormula:
C33H36O15Smiles:
COc1cc(C=CC(=O)OC[C@@H]2O[C@H](O[C@@H]3OC=C(C(=O)O)[C@@H]4CC[C@@](C)(O)[C@H]34)[C@H](OC(=O)c3ccc(O)cc3)[C@H](O)[C@H]2O)ccc1OAglycone:
CC1(O)CCC2C(C(=O)O)=COC(O)C21.COC(=O)C=Cc1ccc(O)c(OC)c1.O=C(O)c1ccc(O)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.42 |
| AlogP: | 1.45 | Num_rotatable_bonds: | 10 |
| MolWt: | 672.64 | Num_heavy_atoms: | 48 |
| TPSA: | 227.97 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD02360
Formula: C7H6O3
Smiles:
O=C(O)c1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.09 | Num_rotatable_bonds: | 1 |
| MolWt: | 138.12 | Num_heavy_atoms: | 10 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD10227
Formula: C10H14O5
Smiles:
CC1(O)CCC2C(C(=O)O)=COC(O)C21| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.7 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 1 |
| MolWt: | 214.22 | Num_heavy_atoms: | 15 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
