Glycoside
GD124457
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-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-ethyl-8-hydroxy-7-({[iminiumyl(methylamino)methyl]amino}methyl)-3-methoxy-9,10-dioxo-6-(3-oxopropyl)-tetradecahydroanthracen-1-ylFormula:
C41H47O13N6Smiles:
CCc1c(OC)cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)c3ccnc([NH3+])c3)C(O)C2O)c2c1C(=O)c1cc(CCC=[O+])c(CNC(=N)NC)c(O)c1C2=OAglycone:
CC(CN1C(=O)C=CC1=O)c1ccnc([NH3+])c1.CCc1c(OC)cc(O)c2c1C(=O)c1cc(CCC=[OH+])c(CNC(=N)NC)c(O)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.39 |
| AlogP: | -0.97 | Num_rotatable_bonds: | 15 |
| MolWt: | 831.86 | Num_heavy_atoms: | 60 |
| TPSA: | 308.7 | NumAromaticRings: | 3 |
Unique Aglycone
AD50276
Formula: C12H14O2N3
Smiles:
CC(CN1C(=O)C=CC1=O)c1ccnc([NH3+])c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 3 |
| MolWt: | 232.26 | Num_heavy_atoms: | 17 |
| TPSA: | 77.91 | NumAromaticRings: | 1 |
AD50277
Formula: C23H26O6N3
Smiles:
CCc1c(OC)cc(O)c2c1C(=O)c1cc(CCC=[OH+])c(CNC(=N)NC)c(O)c1C2=O| HBA: | 9 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.3 |
| AlogP: | 1.8 | Num_rotatable_bonds: | 7 |
| MolWt: | 440.48 | Num_heavy_atoms: | 32 |
| TPSA: | 153.14 | NumAromaticRings: | 2 |
