Glycoside
GD147444
Name:
N-[10-({5-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]-N'-methylguanidineFormula:
C35H41O11N5Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CCc4cc[nH]c(=N)c4)C(O)C2O)cc(OC)c(CO)c1C3=OAglycone:
CCc1cc[nH]c(=N)c1.CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)c(CO)c1C3=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.43 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 9 |
| MolWt: | 707.74 | Num_heavy_atoms: | 51 |
| TPSA: | 270.76 | NumAromaticRings: | 3 |
Unique Aglycone
AD45247
Formula: C7H10N2
Smiles:
CCc1cc[nH]c(=N)c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 1.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 39.64 | NumAromaticRings: | 1 |
AD45854
Formula: C22H23O6N3
Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)c(CO)c1C3=O| HBA: | 9 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.32 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 425.44 | Num_heavy_atoms: | 31 |
| TPSA: | 151.97 | NumAromaticRings: | 2 |
