Glycoside

GD132028
Name:
7-({6-carboxylato-3,4,5-trihydroxy-5-[(4H-imidazol-4-ylium-5-yl)methyl]oxan-2-yl}oxy)-6-{[3-(cyclohexylmethyl)-1-hydroxycyclohexyl]oxy}-4,5-dihydroxy-2-(4-methoxycyclohexyl)-decahydro-1-benzopyran-1-ium-2-ylFormula:
C39H40O13N2Smiles:
C[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)CCCC(Cc5ccccc5)C4)c3O)[OH+]2)C=C1Aglycone:
C[O+]=C1C=CC(=C2C=C(O)c3c(cc(O)c(OC4(O)CCCC(Cc5ccccc5)C4)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: | 15 | RingCount: | 7 |
HBD: | 7 | FractionCSP3: | 0.36 |
AlogP: | 2.11 | Num_rotatable_bonds: | 9 |
MolWt: | 744.75 | Num_heavy_atoms: | 54 |
TPSA: | 238.34 | NumAromaticRings: | 3 |
Unique Aglycone
AD45659
Formula: C4H5N2
Smiles:
Cc1c[n-][cH+][n-]1HBA: | 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 |
AD53457
Formula: C29H30O7
Smiles:
C[O+]=C1C=CC(=C2C=C(O)c3c(cc(O)c(OC4(O)CCCC(Cc5ccccc5)C4)c3O)[OH+]2)C=C1HBA: | 7 | RingCount: | 5 |
HBD: | 5 | FractionCSP3: | 0.28 |
AlogP: | 4.87 | Num_rotatable_bonds: | 4 |
MolWt: | 490.55 | Num_heavy_atoms: | 36 |
TPSA: | 114.25 | NumAromaticRings: | 2 |