Glycoside
GD010121
Name:
NoneFormula:
C28H27O10N2S2BrSmiles:
CC(=O)OCC1OC(SC2=NC(=Cc3ccc(Br)s3)C(=O)N2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.O=C1C(=Cc2ccc(Br)s2)N=C(S)N1c1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.36 |
| AlogP: | 4.07 | Num_rotatable_bonds: | 8 |
| MolWt: | 695.57 | Num_heavy_atoms: | 43 |
| TPSA: | 147.1 | NumAromaticRings: | 2 |
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 |
AD07860
Formula: C14H9ON2S2Br
Smiles:
O=C1C(=Cc2ccc(Br)s2)N=C(S)N1c1ccccc1| HBA: | 3 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.0 |
| AlogP: | 4.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 365.28 | Num_heavy_atoms: | 20 |
| TPSA: | 32.67 | NumAromaticRings: | 2 |
