Glycoside
GD119358
Name:
7-[(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[3-(diaminomethyl)-2-formylphenyl]methyl}-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-9,10-dihydroanthracen-2-yl acetateFormula:
C44H44O12N2Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)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=Cc1ccccc1)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: | 14 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.32 |
| AlogP: | 3.45 | Num_rotatable_bonds: | 11 |
| MolWt: | 792.84 | Num_heavy_atoms: | 58 |
| TPSA: | 249.16 | 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 |
AD46100
Formula: C34H28O8N2
Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O| HBA: | 10 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.12 |
| AlogP: | 3.78 | Num_rotatable_bonds: | 8 |
| MolWt: | 592.6 | Num_heavy_atoms: | 44 |
| TPSA: | 190.24 | NumAromaticRings: | 4 |
