Glycoside
...
GD110449

Name:
None

Formula:
C22H22O10NS3Br

Smiles:
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C/c3ccc(Br)s3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.O=C1NC(=S)SC1=Cc1ccc(Br)s1

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

Other Identifiers

Properties
HBA: 11 RingCount: 3
HBD: 0 FractionCSP3: 0.45
AlogP: 2.79 Num_rotatable_bonds: 7
MolWt: 636.52 Num_heavy_atoms: 37
TPSA: 134.74 NumAromaticRings: 1

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
AD44643
Formula: C8H4ONS3Br

Smiles:
O=C1NC(=S)SC1=Cc1ccc(Br)s1
HBA: 2 RingCount: 2
HBD: 1 FractionCSP3: 0.0
AlogP: 3.0 Num_rotatable_bonds: 1
MolWt: 306.23 Num_heavy_atoms: 14
TPSA: 29.1 NumAromaticRings: 1

Sugarmoiety
SD00012

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