Glycoside
GD146542
Name:
7-({6-carboxylato-3,4,5-trihydroxy-5-[(4H-imidazol-4-ylium-5-yl)methyl]oxan-2-yl}oxy)-4,5-dihydroxy-6-methoxy-2-(4-methoxycyclohexyl)-decahydro-1-benzopyran-1-ium-2-ylFormula:
C27H26O12N2Smiles:
COc1c(OC2OC(C([O])=O)C(O)(Cc3c[n-][cH+][n-]3)C(O)C2O)cc2c(c1O)C(O)=CC(=C1C=CC(=[O+]C)C=C1)[OH+]2Aglycone:
COc1c(O)cc2c(c1O)C(O)=CC(=C1C=CC(=[O+]C)C=C1)[OH+]2.Cc1c[n-][cH+][n-]1Sugarmoiety:
[O]C(=O)C1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.3 |
| AlogP: | -0.38 | Num_rotatable_bonds: | 6 |
| MolWt: | 570.51 | Num_heavy_atoms: | 41 |
| TPSA: | 218.11 | NumAromaticRings: | 2 |
Unique Aglycone
AD45659
Formula: C4H5N2
Smiles:
Cc1c[n-][cH+][n-]1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 0.19 | Num_rotatable_bonds: | 0 |
| MolWt: | 81.1 | Num_heavy_atoms: | 6 |
| TPSA: | 28.2 | NumAromaticRings: | 1 |
AD58752
Formula: C17H16O6
Smiles:
COc1c(O)cc2c(c1O)C(O)=CC(=C1C=CC(=[O+]C)C=C1)[OH+]2| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.12 |
| AlogP: | 2.37 | Num_rotatable_bonds: | 1 |
| MolWt: | 316.31 | Num_heavy_atoms: | 23 |
| TPSA: | 94.02 | NumAromaticRings: | 1 |
