Glycoside
GD115771
Name:
SimamycinFormula:
C19H28O6N2Smiles:
CC(C)=CCCC(C)=CCOCC1OC(n2ccc(O)nc2=O)C(O)C1OAglycone:
COCC=C(C)CCC=C(C)C.O=c1nc(O)cc[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.58 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 8 |
| MolWt: | 380.44 | Num_heavy_atoms: | 27 |
| TPSA: | 114.04 | NumAromaticRings: | 1 |
Unique Aglycone
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD18523
Formula: C11H20O
Smiles:
COCC=C(C)CCC=C(C)C| HBA: | 1 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.64 |
| AlogP: | 3.33 | Num_rotatable_bonds: | 5 |
| MolWt: | 168.28 | Num_heavy_atoms: | 12 |
| TPSA: | 9.23 | NumAromaticRings: | 0 |
