Glycoside
GD130398
Name:
6-{[3-(diaminomethyl)-2-formylphenyl]methyl}-7-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-1-{2-[3-(2-hydroxyethyl)phenyl]ethenyl}-4-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl acetateFormula:
C45H49O13N5Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)c1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3OCCNC(=N)N)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=OAglycone:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)c1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O.N=C(N)NCCOSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.31 |
| AlogP: | 1.32 | Num_rotatable_bonds: | 16 |
| MolWt: | 867.91 | Num_heavy_atoms: | 63 |
| TPSA: | 320.29 | NumAromaticRings: | 4 |
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 |
AD50826
Formula: C36H32O9N2
Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)c1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O| HBA: | 11 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.17 |
| AlogP: | 3.32 | Num_rotatable_bonds: | 10 |
| MolWt: | 636.66 | Num_heavy_atoms: | 47 |
| TPSA: | 210.47 | NumAromaticRings: | 4 |
