Glycoside
GD020966
Name:
NoneFormula:
C17H21O5N3SSmiles:
C=CCSC[C@@H]1O[C@H](n2c(CC)nc3c([N+](=O)[O-])cccc32)[C@H](O)[C@H]1OAglycone:
C=CCSC.CCC1=Nc2c(cccc2[N+](=O)[O-])[N]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 8 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.47 |
| AlogP: | 2.05 | Num_rotatable_bonds: | 7 |
| MolWt: | 379.44 | Num_heavy_atoms: | 26 |
| TPSA: | 110.65 | NumAromaticRings: | 2 |
Unique Aglycone
AD04388
Formula: C4H8S
Smiles:
C=CCSC| HBA: | 0 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.5 |
| AlogP: | 1.54 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.17 | Num_heavy_atoms: | 5 |
| TPSA: | 0.0 | NumAromaticRings: | 0 |
AD14389
Formula: C9H8O2N3
Smiles:
CCC1=Nc2c(cccc2[N+](=O)[O-])[N]1| HBA: | 5 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 190.18 | Num_heavy_atoms: | 14 |
| TPSA: | 69.6 | NumAromaticRings: | 1 |
