Glycoside
GD116424
Name:
1-[2-(2-aminopyridin-4-yl)-3-{3,4,5-trihydroxy-6-[(8-hydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]-2-(hydroxymethyl)oxan-3-yl}propyl]-2,5-dihydro-1H-pyrrole-2,5-dioneFormula:
C34H33O12N3Smiles:
COc1cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)c3cc[nH]c(=N)c3)C(O)C2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=OAglycone:
CC(CN1C(=O)C=CC1=O)c1cc[nH]c(=N)c1.COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.32 |
| AlogP: | -0.06 | Num_rotatable_bonds: | 9 |
| MolWt: | 675.65 | Num_heavy_atoms: | 49 |
| TPSA: | 240.0 | NumAromaticRings: | 3 |
Unique Aglycone
AD07716
Formula: C16H12O5
Smiles:
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 2.19 | Num_rotatable_bonds: | 1 |
| MolWt: | 284.27 | Num_heavy_atoms: | 21 |
| TPSA: | 83.83 | NumAromaticRings: | 2 |
AD45219
Formula: C12H13O2N3
Smiles:
CC(CN1C(=O)C=CC1=O)c1cc[nH]c(=N)c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 231.25 | Num_heavy_atoms: | 17 |
| TPSA: | 77.02 | NumAromaticRings: | 1 |
