Glycoside
GD115547
Name:
7-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl acetateFormula:
C27H31O11N3Smiles:
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3OCCNC(=N)N)c(C)c(O)c1C2=OAglycone:
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O)c(C)c(O)c1C2=O.N=C(N)NCCOSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.41 |
| AlogP: | -0.39 | Num_rotatable_bonds: | 8 |
| MolWt: | 573.56 | Num_heavy_atoms: | 41 |
| TPSA: | 230.95 | NumAromaticRings: | 2 |
Unique Aglycone
AD44928
Formula: C3H9ON3
Smiles:
N=C(N)NCCO| HBA: | 4 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.67 |
| AlogP: | -1.54 | Num_rotatable_bonds: | 2 |
| MolWt: | 103.12 | Num_heavy_atoms: | 7 |
| TPSA: | 82.13 | NumAromaticRings: | 0 |
AD45728
Formula: C18H14O7
Smiles:
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O)c(C)c(O)c1C2=O| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 2 |
| MolWt: | 342.3 | Num_heavy_atoms: | 25 |
| TPSA: | 121.13 | NumAromaticRings: | 2 |
