Glycoside
GD114887
Name:
IsovanillobiocinFormula:
C32H31O12N2ClSmiles:
COc1cc(C(O)=Nc2c(O)c3ccc(OC4OC(C)(C)C(OC)C(O)C4OC(=O)c4ccc(C)[nH]4)c(Cl)c3oc2=O)ccc1OAglycone:
COc1cc(C(O)=Nc2c(O)c3ccc(O)c(Cl)c3oc2=O)ccc1O.Cc1ccc(C(=O)O)[nH]1Sugarmoiety:
COC1C(O)C(O)C(O)OC1(C)COther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.32 |
| AlogP: | 4.25 | Num_rotatable_bonds: | 8 |
| MolWt: | 659.04 | Num_heavy_atoms: | 46 |
| TPSA: | 202.5 | NumAromaticRings: | 4 |
Unique Aglycone
AD00152
Formula: C6H7O2N
Smiles:
Cc1ccc(C(=O)O)[nH]1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.17 |
| AlogP: | 1.02 | Num_rotatable_bonds: | 1 |
| MolWt: | 125.13 | Num_heavy_atoms: | 9 |
| TPSA: | 53.09 | NumAromaticRings: | 1 |
AD45342
Formula: C18H12O7NCl
Smiles:
COc1cc(C(O)=Nc2c(O)c3ccc(O)c(Cl)c3oc2=O)ccc1O| HBA: | 8 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.06 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 3 |
| MolWt: | 377.74 | Num_heavy_atoms: | 26 |
| TPSA: | 132.72 | NumAromaticRings: | 3 |
