Glycoside
GD141855
Name:
N-[10-({5-[2-(2-aminopyridin-4-yl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]-N'-methylguanidineFormula:
C39H42O12N6Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)c4cc[nH]c(=N)c4)C(O)C2O)cc(OC)cc1C3=OAglycone:
CC(CN1C(=O)C=CC1=O)c1cc[nH]c(=N)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: | 10 | FractionCSP3: | 0.38 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 10 |
| MolWt: | 786.8 | Num_heavy_atoms: | 57 |
| TPSA: | 287.91 | NumAromaticRings: | 3 |
Unique Aglycone
AD45219
Formula: C12H13O2N3
Smiles:
CC(CN1C(=O)C=CC1=O)c1cc[nH]c(=N)c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 231.25 | Num_heavy_atoms: | 17 |
| TPSA: | 77.02 | 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 |
