Glycoside
GD121278
Name:
NoneFormula:
C39H43O20Smiles:
O=C(O)CC(=O)OCC1OC(OC2=CC(O)=CC3OC(c4ccc(O)c(O)c4)=C(OC4OC(COCC=Cc5ccc([OH2+])cc5)C(O)C(O)C4O)C=C23)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.COCC=Cc1ccc([OH2+])cc1.OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.38 |
| AlogP: | -0.73 | Num_rotatable_bonds: | 14 |
| MolWt: | 831.75 | Num_heavy_atoms: | 59 |
| TPSA: | 323.95 | NumAromaticRings: | 2 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD44954
Formula: C15H12O6
Smiles:
OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 1 |
AD48808
Formula: C10H13O2
Smiles:
COCC=Cc1ccc([OH2+])cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 3 |
| MolWt: | 165.21 | Num_heavy_atoms: | 12 |
| TPSA: | 32.13 | NumAromaticRings: | 1 |
