Glycoside
GD130151
Name:
4-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-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:
C34H40O10N5Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CCc4ccnc([NH3+])c4)C(O)C2O)cc(OC)cc1C3=[O+]Aglycone:
CCc1ccnc([NH3+])c1.CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)cc1C3=[OH+]Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.41 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 8 |
| MolWt: | 678.72 | Num_heavy_atoms: | 49 |
| TPSA: | 254.25 | NumAromaticRings: | 3 |
Unique Aglycone
AD47767
Formula: C7H11N2
Smiles:
CCc1ccnc([NH3+])c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.29 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 1 |
| MolWt: | 123.18 | Num_heavy_atoms: | 9 |
| TPSA: | 40.53 | NumAromaticRings: | 1 |
AD52736
Formula: C21H22O5N3
Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)cc1C3=[OH+]| HBA: | 8 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.29 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 2 |
| MolWt: | 396.42 | Num_heavy_atoms: | 29 |
| TPSA: | 136.07 | NumAromaticRings: | 2 |
