Glycoside
GD143211
Name:
7-({3-[2-(2-aminopiperidin-1-ium-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-(2-cyclohexylethyl)-8-hydroxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C35H34O9N2Smiles:
Nc1cc(CCOC2C(Oc3cc(CCc4ccccc4)c4c(c3O)C(=O)c3ccccc3C4=[O+])OC(CO)C(O)C2O)ccn1Aglycone:
Nc1cc(CCO)ccn1.O=C1c2ccccc2C(=[OH+])c2c(CCc3ccccc3)cc(O)c(O)c21Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.29 |
| AlogP: | 2.38 | Num_rotatable_bonds: | 10 |
| MolWt: | 626.66 | Num_heavy_atoms: | 46 |
| TPSA: | 184.49 | NumAromaticRings: | 4 |
Unique Aglycone
AD53637
Formula: C7H10ON2
Smiles:
Nc1cc(CCO)ccn1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.29 |
| AlogP: | 0.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 138.17 | Num_heavy_atoms: | 10 |
| TPSA: | 59.14 | NumAromaticRings: | 1 |
AD57606
Formula: C22H17O4
Smiles:
O=C1c2ccccc2C(=[OH+])c2c(CCc3ccccc3)cc(O)c(O)c21| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.09 |
| AlogP: | 3.37 | Num_rotatable_bonds: | 3 |
| MolWt: | 345.37 | Num_heavy_atoms: | 26 |
| TPSA: | 78.93 | NumAromaticRings: | 3 |
