Glycoside
GD120308
Name:
1-{2-[3-(5-amino-2-hydroxypentyl)phenyl]ethenyl}-6-{[3-(diaminomethyl)-2-formylphenyl]methyl}-7-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl acetateFormula:
C48H56O13N6Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CC(O)CCCN)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(CC(O)CCCN)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: | 19 | RingCount: | 6 |
| HBD: | 15 | FractionCSP3: | 0.35 |
| AlogP: | 1.43 | Num_rotatable_bonds: | 19 |
| MolWt: | 925.0 | Num_heavy_atoms: | 67 |
| TPSA: | 346.31 | 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 |
AD48317
Formula: C39H39O9N3
Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CC(O)CCCN)c1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O| HBA: | 12 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.23 |
| AlogP: | 3.42 | Num_rotatable_bonds: | 13 |
| MolWt: | 693.75 | Num_heavy_atoms: | 51 |
| TPSA: | 236.49 | NumAromaticRings: | 4 |
