Glycoside
GD130912
Name:
1-({5-[2-(2-aminopiperidin-1-ium-4-yl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-ethyl-8-hydroxy-7-({[iminiumyl(methylamino)methyl]amino}methyl)-3-methoxy-6-methyl-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C39H45O13N6Smiles:
CCc1c(OC)cc(OC2OC(O)(CO)C(O)(CC(CN3C(=O)C=CC3=[O+])c3ccnc([NH3+])c3)C(O)C2O)c2c1C(=O)c1cc(C)c(CNC(=N)NC)c(O)c1C2=OAglycone:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1.CCc1c(OC)cc(O)c2c1C(=O)c1cc(C)c(CNC(=N)NC)c(O)c1C2=OSugarmoiety:
OCC1(O)OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.38 |
| AlogP: | -1.47 | Num_rotatable_bonds: | 12 |
| MolWt: | 805.82 | Num_heavy_atoms: | 58 |
| TPSA: | 311.86 | NumAromaticRings: | 3 |
Unique Aglycone
AD46194
Formula: C12H15O2N3
Smiles:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.25 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 3 |
| MolWt: | 233.27 | Num_heavy_atoms: | 17 |
| TPSA: | 82.24 | NumAromaticRings: | 1 |
AD50074
Formula: C21H23O5N3
Smiles:
CCc1c(OC)cc(O)c2c1C(=O)c1cc(C)c(CNC(=N)NC)c(O)c1C2=O| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.29 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 4 |
| MolWt: | 397.43 | Num_heavy_atoms: | 29 |
| TPSA: | 131.74 | NumAromaticRings: | 2 |
