Glycoside
GD124652
Name:
7-({6-carboxylato-3,4,5-trihydroxy-5-[(4H-imidazol-4-ylium-5-yl)methyl]oxan-2-yl}oxy)-4,5-dihydroxy-6-[(1-hydroxycyclohexyl)oxy]-2-{4-[2-(methylazaniumyl)ethoxy]cyclohexyl}-decahydro-1-benzopyran-1-ium-2-ylFormula:
C34H39O13N3Smiles:
CNCC[O+]=C1C=CC(=C2C=C(O)c3c(cc(OC4OC(C([O])=O)C(O)(Cc5c[n-][cH+][n-]5)C(O)C4O)c(OC4(O)CCCCC4)c3O)[OH+]2)C=C1Aglycone:
CNCC[O+]=C1C=CC(=C2C=C(O)c3c(cc(O)c(OC4(O)CCCCC4)c3O)[OH+]2)C=C1.Cc1c[n-][cH+][n-]1Sugarmoiety:
[O]C(=O)C1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.44 |
| AlogP: | 0.23 | Num_rotatable_bonds: | 10 |
| MolWt: | 697.69 | Num_heavy_atoms: | 50 |
| TPSA: | 250.37 | 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 |
AD50369
Formula: C24H29O7N
Smiles:
CNCC[O+]=C1C=CC(=C2C=C(O)c3c(cc(O)c(OC4(O)CCCCC4)c3O)[OH+]2)C=C1| HBA: | 8 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.38 |
| AlogP: | 2.99 | Num_rotatable_bonds: | 5 |
| MolWt: | 443.5 | Num_heavy_atoms: | 32 |
| TPSA: | 126.28 | NumAromaticRings: | 1 |
