Glycoside
GD015382
Name:
NoneFormula:
C22H19O7N4SBrSmiles:
CC(=O)OC[C@@H]1O[C@H](n2c(SCc3cc4cc(Br)ccc4oc3=O)nc3cncnc32)[C@H](O)[C@H]1OAglycone:
COC(C)=O.O=c1oc2ccc(Br)cc2cc1CSC1=Nc2cncnc2[N]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.32 |
| AlogP: | 2.17 | Num_rotatable_bonds: | 6 |
| MolWt: | 563.39 | Num_heavy_atoms: | 35 |
| TPSA: | 149.8 | 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 |
AD11184
Formula: C15H8O2N4SBr
Smiles:
O=c1oc2ccc(Br)cc2cc1CSC1=Nc2cncnc2[N]1| HBA: | 6 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.07 |
| AlogP: | 3.52 | Num_rotatable_bonds: | 2 |
| MolWt: | 388.23 | Num_heavy_atoms: | 23 |
| TPSA: | 82.45 | NumAromaticRings: | 3 |
