Glycoside
GD121222
Name:
6-({3-[2-(2-aminopiperidin-1-ium-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-(2-cyclohexylethyl)-7-{[(diaminomethylidene)azaniumyl]methyl}-5-hydroxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C37H40O9N5Smiles:
N=C(N)NCc1c(CCc2ccccc2)c2c(c(O)c1OC1OC(CO)C(O)C(O)C1OCCc1ccnc([NH3+])c1)C(=O)c1ccccc1C2=[O+]Aglycone:
N=C(N)NCc1c(O)c(O)c2c(c1CCc1ccccc1)C(=[OH+])c1ccccc1C2=O.[NH3+]c1cc(CCO)ccn1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.3 |
| AlogP: | 0.65 | Num_rotatable_bonds: | 12 |
| MolWt: | 698.75 | Num_heavy_atoms: | 51 |
| TPSA: | 248.01 | NumAromaticRings: | 4 |
Unique Aglycone
AD48772
Formula: C24H22O4N3
Smiles:
N=C(N)NCc1c(O)c(O)c2c(c1CCc1ccccc1)C(=[OH+])c1ccccc1C2=O| HBA: | 7 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.12 |
| AlogP: | 2.35 | Num_rotatable_bonds: | 5 |
| MolWt: | 416.46 | Num_heavy_atoms: | 31 |
| TPSA: | 140.83 | NumAromaticRings: | 3 |
AD48773
Formula: C7H11ON2
Smiles:
[NH3+]c1cc(CCO)ccn1| HBA: | 3 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | -0.51 | Num_rotatable_bonds: | 2 |
| MolWt: | 139.18 | Num_heavy_atoms: | 10 |
| TPSA: | 60.76 | NumAromaticRings: | 1 |
