Glycoside
GD148923
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-(3-hydroxy-1-{[iminiumyl(methylamino)methyl]amino}propyl)-2-methoxy-7-methyl-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C39H45O13N6Smiles:
CNC(=N)NC(CCO)c1c(C)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=[OH+])c1ccnc([NH3+])c1.CNC(=N)NC(CCO)c1c(C)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: | 12 | FractionCSP3: | 0.38 |
| AlogP: | -1.43 | Num_rotatable_bonds: | 13 |
| 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 |
AD49380
Formula: C21H23O6N3
Smiles:
CNC(=N)NC(CCO)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 9 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.29 |
| AlogP: | 1.36 | Num_rotatable_bonds: | 5 |
| MolWt: | 413.43 | Num_heavy_atoms: | 30 |
| TPSA: | 151.97 | NumAromaticRings: | 2 |
