Glycoside
GD037462
Name:
NoneFormula:
C31H32O9N4SSmiles:
CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3ccccc3)nc2-c2cc3ccccc3[nH]2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=OAglycone:
COC(C)=O.c1ccc(CSC2=N[N]C(c3cc4ccccc4[nH]3)=N2)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.35 |
| AlogP: | 3.97 | Num_rotatable_bonds: | 10 |
| MolWt: | 636.68 | Num_heavy_atoms: | 45 |
| TPSA: | 160.93 | NumAromaticRings: | 4 |
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 |
AD23592
Formula: C17H13N4S
Smiles:
c1ccc(CSC2=N[N]C(c3cc4ccccc4[nH]3)=N2)cc1| HBA: | 4 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.06 |
| AlogP: | 3.74 | Num_rotatable_bonds: | 3 |
| MolWt: | 305.39 | Num_heavy_atoms: | 22 |
| TPSA: | 54.61 | NumAromaticRings: | 3 |
