Glycoside
GD125651
Name:
7-[(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[3-(diaminomethyl)-2-formylphenyl]methyl}-5-hydroxy-1-{2-[3-(2-hydroxyethyl)phenyl]ethenyl}-4-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl acetateFormula:
C46H48O13N2Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)c1)C(=O)c1cc(OC3OC(C4CCCC4)C(O)C(O)C3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=OAglycone:
C1CCCC1.CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)c1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.35 |
| AlogP: | 2.99 | Num_rotatable_bonds: | 13 |
| MolWt: | 836.89 | Num_heavy_atoms: | 61 |
| TPSA: | 269.39 | NumAromaticRings: | 4 |
Unique Aglycone
AD45286
Formula: C5H10
Smiles:
C1CCCC1| HBA: | 0 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 0 |
| MolWt: | 70.14 | Num_heavy_atoms: | 5 |
| TPSA: | 0.0 | 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 |
