Glycoside
GD001421
Name:
NoneFormula:
C32H31O10N3SSmiles:
CC(=O)OCC1OC(Sc2nc(C=C3C=Nc4ccccc43)c(O)n2-c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.Oc1c(C=C2C=Nc3ccccc32)nc(S)n1-c1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.31 |
| AlogP: | 4.01 | Num_rotatable_bonds: | 9 |
| MolWt: | 649.68 | Num_heavy_atoms: | 46 |
| TPSA: | 164.84 | NumAromaticRings: | 3 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD01430
Formula: C18H13ON3S
Smiles:
Oc1c(C=C2C=Nc3ccccc32)nc(S)n1-c1ccccc1| HBA: | 4 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 4.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 319.39 | Num_heavy_atoms: | 23 |
| TPSA: | 50.41 | NumAromaticRings: | 3 |
