Glycoside
GD115429
Name:
7-({6-carboxylato-3,4,5-trihydroxy-5-[(4H-imidazol-4-ylium-5-yl)methyl]oxan-2-yl}oxy)-2-[4-(cyclopentyloxy)cyclohexyl]-4,5-dihydroxy-6-[(1-hydroxycyclohexyl)oxy]-decahydro-1-benzopyran-1-ium-2-ylFormula:
C36H40O13N2Smiles:
[O]C(=O)C1OC(Oc2cc3c(c(O)c2OC2(O)CCCCC2)C(O)=CC(=C2C=CC(=[O+]C4CCCC4)C=C2)[OH+]3)C(O)C(O)C1(O)Cc1c[n-][cH+][n-]1Aglycone:
Cc1c[n-][cH+][n-]1.OC1=CC(=C2C=CC(=[O+]C3CCCC3)C=C2)[OH+]c2cc(O)c(OC3(O)CCCCC3)c(O)c21Sugarmoiety:
[O]C(=O)C1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.47 |
| AlogP: | 1.96 | Num_rotatable_bonds: | 8 |
| MolWt: | 708.72 | Num_heavy_atoms: | 51 |
| TPSA: | 238.34 | 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 |
AD45660
Formula: C26H30O7
Smiles:
OC1=CC(=C2C=CC(=[O+]C3CCCC3)C=C2)[OH+]c2cc(O)c(OC3(O)CCCCC3)c(O)c21| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.42 |
| AlogP: | 4.71 | Num_rotatable_bonds: | 3 |
| MolWt: | 454.52 | Num_heavy_atoms: | 33 |
| TPSA: | 114.25 | NumAromaticRings: | 1 |
