Glycoside
GD009100
Name:
NoneFormula:
C54H46O7N4Smiles:
CN1C(=O)c2c(c3c4ccccc4n([C@@H]4O[C@H](COCc5ccccc5)[C@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3c3[nH]c4ccncc4c23)C1=OAglycone:
CN1C(=O)c2c(c3c4cnccc4[nH]c3c3[nH]c4ccccc4c23)C1=O.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 11 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 9.92 | Num_rotatable_bonds: | 14 |
| MolWt: | 862.98 | Num_heavy_atoms: | 65 |
| TPSA: | 117.14 | NumAromaticRings: | 9 |
Unique Aglycone
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD07176
Formula: C20H12O2N4
Smiles:
CN1C(=O)c2c(c3c4cnccc4[nH]c3c3[nH]c4ccccc4c23)C1=O| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.05 |
| AlogP: | 3.58 | Num_rotatable_bonds: | 0 |
| MolWt: | 340.34 | Num_heavy_atoms: | 26 |
| TPSA: | 81.85 | NumAromaticRings: | 5 |
