Glycoside
GD153740
Name:
1-{2-[3-(5-amino-2-hydroxypentyl)phenyl]ethenyl}-7-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[2-formyl-3-(hydroxymethyl)phenyl]methyl}-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl acetateFormula:
C48H54O15N4Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CC(O)CCCN)c1)C(=O)c1cc(OC3OC(C)C(O)C(O)(O)C3OCCNC(=N)N)c(Cc3cccc(CO)c3C=O)c(O)c1C2=OAglycone:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CC(O)CCCN)c1)C(=O)c1cc(O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O.N=C(N)NCCOSugarmoiety:
CC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.35 |
| AlogP: | 1.33 | Num_rotatable_bonds: | 19 |
| MolWt: | 926.97 | Num_heavy_atoms: | 67 |
| TPSA: | 334.73 | 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 |
AD50569
Formula: C39H37O10N
Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CC(O)CCCN)c1)C(=O)c1cc(O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O| HBA: | 11 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.23 |
| AlogP: | 4.0 | Num_rotatable_bonds: | 13 |
| MolWt: | 679.72 | Num_heavy_atoms: | 50 |
| TPSA: | 204.68 | NumAromaticRings: | 4 |
