Glycoside
...
GD024581

Name:
THEOGRANDIN I

Formula:
C21H18O15S

Smiles:
O=C(O)[C@@H]1O[C@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O

Aglycone:
O=S(=O)(O)O.O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 15 RingCount: 4
HBD: 7 FractionCSP3: 0.24
AlogP: -0.33 Num_rotatable_bonds: 6
MolWt: 542.43 Num_heavy_atoms: 37
TPSA: 250.72 NumAromaticRings: 3

Unique Aglycone
AD00034
Formula: H2O4S

Smiles:
O=S(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.0
AlogP: -0.65 Num_rotatable_bonds: 0
MolWt: 98.08 Num_heavy_atoms: 5
TPSA: 74.6 NumAromaticRings: 0
AD06991
Formula: C15H10O6

Smiles:
O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
HBA: 6 RingCount: 3
HBD: 4 FractionCSP3: 0.0
AlogP: 2.28 Num_rotatable_bonds: 1
MolWt: 286.24 Num_heavy_atoms: 21
TPSA: 111.13 NumAromaticRings: 3

Sugarmoiety
SD00030

O=C(O)C1OC(O)C(O)C(O)C1O