Glycoside
GD130683
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)-6-hydroxy-7-{[iminiumyl(methylamino)methyl]amino}-2-methoxy-5,12-dioxo-octadecahydrotetracen-1-ylFormula:
C39H43O12N6Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CC(CN4C(=O)C=CC4=[O+])c4ccnc([NH3+])c4)C(O)C2O)cc(OC)cc1C3=OAglycone:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1.CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)cc1C3=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.38 |
| AlogP: | -0.79 | Num_rotatable_bonds: | 10 |
| MolWt: | 787.8 | Num_heavy_atoms: | 57 |
| TPSA: | 291.63 | 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 |
AD52858
Formula: C21H21O5N3
Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)cc1C3=O| HBA: | 8 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.29 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 2 |
| MolWt: | 395.42 | Num_heavy_atoms: | 29 |
| TPSA: | 131.74 | NumAromaticRings: | 2 |
