Glycoside
...
GD027271

Name:
None

Formula:
C27H23O9N4ClS

Smiles:
CC(=O)OC[C@@H]1O[C@H](n2c(SCc3cc4cc(Cl)ccc4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.O=c1oc2ccc(Cl)cc2cc1CSC1=Nc2cncnc2[N]1

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C1OC(C)=O

Other Identifiers

Properties
HBA: 13 RingCount: 5
HBD: 0 FractionCSP3: 0.35
AlogP: 3.2 Num_rotatable_bonds: 8
MolWt: 603.01 Num_heavy_atoms: 41
TPSA: 161.94 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
AD13464
Formula: C16H8O2N4ClS

Smiles:
O=c1oc2ccc(Cl)cc2cc1CSC1=Nc2cncnc2[N]1
HBA: 6 RingCount: 4
HBD: 0 FractionCSP3: 0.07
AlogP: 3.41 Num_rotatable_bonds: 2
MolWt: 343.78 Num_heavy_atoms: 23
TPSA: 82.45 NumAromaticRings: 3

Sugarmoiety
SD00105

CC(=O)OC1C(O)OC(O)C1OC(C)=O