Glycoside
GD142554
Name:
7-({6-carboxylato-3,4,5-trihydroxy-5-[1-(4H-imidazol-4-ylium-5-yl)cyclohexyl]oxan-2-yl}oxy)-4,5-dihydroxy-6-[(1-hydroxycyclohexyl)oxy]-2-(4-methoxycyclohexyl)-decahydro-1-benzopyran-1-ium-2-ylFormula:
C37H42O13N2Smiles:
C[O+]=C1C=CC(=C2C=C(O)c3c(cc(OC4OC(C([O])=O)C(O)(C5(c6c[n-][cH+][n-]6)CCCCC5)C(O)C4O)c(OC4(O)CCCCC4)c3O)[OH+]2)C=C1Aglycone:
C[O+]=C1C=CC(=C2C=C(O)c3c(cc(O)c(OC4(O)CCCCC4)c3O)[OH+]2)C=C1.c1[n-][cH+][n-]c1C1CCCCC1Sugarmoiety:
[O]C(=O)C1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.49 |
| AlogP: | 2.3 | Num_rotatable_bonds: | 7 |
| MolWt: | 722.74 | Num_heavy_atoms: | 52 |
| TPSA: | 238.34 | NumAromaticRings: | 2 |
Unique Aglycone
AD57359
Formula: C22H24O7
Smiles:
C[O+]=C1C=CC(=C2C=C(O)c3c(cc(O)c(OC4(O)CCCCC4)c3O)[OH+]2)C=C1| HBA: | 7 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.32 |
| AlogP: | 3.4 | Num_rotatable_bonds: | 2 |
| MolWt: | 400.43 | Num_heavy_atoms: | 29 |
| TPSA: | 114.25 | NumAromaticRings: | 1 |
AD57360
Formula: C9H13N2
Smiles:
c1[n-][cH+][n-]c1C1CCCCC1| HBA: | 2 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 1.93 | Num_rotatable_bonds: | 1 |
| MolWt: | 149.22 | Num_heavy_atoms: | 11 |
| TPSA: | 28.2 | NumAromaticRings: | 1 |
