Glycoside
GD031723
Name:
NoneFormula:
C51H82O7N8Smiles:
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)O[C@@H](CNC(=O)NC)[C@H]1OC(=O)CCCCCCCCCCCCCCCAglycone:
CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CNC(=O)NC.O=C(Nc1ccccc1)Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.71 |
| AlogP: | 12.08 | Num_rotatable_bonds: | 35 |
| MolWt: | 919.27 | Num_heavy_atoms: | 66 |
| TPSA: | 187.69 | NumAromaticRings: | 3 |
Unique Aglycone
AD00263
Formula: C16H32O2
Smiles:
CCCCCCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.94 |
| AlogP: | 5.55 | Num_rotatable_bonds: | 14 |
| MolWt: | 256.43 | Num_heavy_atoms: | 18 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01593
Formula: C3H8ON2
Smiles:
CNC(=O)NC| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 0 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 41.13 | NumAromaticRings: | 0 |
AD01594
Formula: C12H9ON6
Smiles:
O=C(Nc1ccccc1)Nc1ncnc2c1N=C[N]2| HBA: | 7 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.03 | Num_rotatable_bonds: | 2 |
| MolWt: | 253.24 | Num_heavy_atoms: | 19 |
| TPSA: | 93.37 | NumAromaticRings: | 2 |
