Glycoside
GD157789
Name:
Senegose GFormula:
C53H64O29Smiles:
COc1cc(C=CC(=O)OCC2(OC3OC(CO)C(OC(=O)C=Cc4ccc(O)c(OC)c4)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2OC(=O)c2ccccc2)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(C)=O.COc1cc(C=CC(=O)O)ccc1O.O=C(O)c1ccccc1Sugarmoiety:
OCC1OC(OC2C(OC3(O)OC(CO)C(O)C3O)OC(CO)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.51 |
| AlogP: | -3.35 | Num_rotatable_bonds: | 22 |
| MolWt: | 1165.07 | Num_heavy_atoms: | 82 |
| TPSA: | 431.03 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
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 |
