Glycoside
GD145170
Name:
7-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[2-formyl-3-(hydroxymethyl)phenyl]methyl}-5-hydroxy-1-{2-[3-(2-hydroxyethyl)phenyl]ethenyl}-4-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl acetateFormula:
C45H47O15N3Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)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(CCO)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: | 18 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.31 |
| AlogP: | 1.22 | Num_rotatable_bonds: | 16 |
| MolWt: | 869.88 | Num_heavy_atoms: | 63 |
| TPSA: | 308.71 | 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 |
AD56658
Formula: C36H30O10
Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)c1)C(=O)c1cc(O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O| HBA: | 10 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.17 |
| AlogP: | 3.89 | Num_rotatable_bonds: | 10 |
| MolWt: | 622.63 | Num_heavy_atoms: | 46 |
| TPSA: | 178.66 | NumAromaticRings: | 4 |
