Glycoside
GD152513
Name:
1-{2-[3-(5-amino-2-hydroxypentyl)phenyl]ethenyl}-7-[(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[3-(diaminomethyl)-2-formylphenyl]methyl}-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl acetateFormula:
C49H55O13N3Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CC(O)CCCN)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(CC(O)CCCN)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: | 16 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.39 |
| AlogP: | 3.09 | Num_rotatable_bonds: | 16 |
| MolWt: | 893.99 | Num_heavy_atoms: | 65 |
| TPSA: | 295.41 | 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 |
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 |
