Glycoside
GD139797
Name:
4-({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)-5-hydroxy-6-({[iminiumyl(methylamino)methyl]amino}methyl)-2-methoxy-9,10-dioxo-7-(3-oxopropyl)-tetradecahydroanthracen-1-ylFormula:
C39H43O13N6Smiles:
CNC(=N)NCc1c(CCC=[O+])cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)c4ccnc([NH3+])c4)C(O)C3O)cc(OC)cc1C2=OAglycone:
CC(CN1C(=O)C=CC1=O)c1ccnc([NH3+])c1.CNC(=N)NCc1c(CCC=[OH+])cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.36 |
| AlogP: | -1.53 | Num_rotatable_bonds: | 14 |
| MolWt: | 803.8 | Num_heavy_atoms: | 58 |
| 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 |
AD56378
Formula: C21H22O6N3
Smiles:
CNC(=N)NCc1c(CCC=[OH+])cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 9 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.24 |
| AlogP: | 1.23 | Num_rotatable_bonds: | 6 |
| MolWt: | 412.42 | Num_heavy_atoms: | 30 |
| TPSA: | 153.14 | NumAromaticRings: | 2 |
