Glycoside
...
GD023281

Name:
THEOGRANDIN II

Formula:
C21H18O16S

Smiles:
O=C(O)[C@@H]1O[C@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O

Aglycone:
O=S(=O)(O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12

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

Other Identifiers

Properties
HBA: 16 RingCount: 4
HBD: 8 FractionCSP3: 0.24
AlogP: -0.62 Num_rotatable_bonds: 6
MolWt: 558.43 Num_heavy_atoms: 38
TPSA: 270.95 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
AD10014
Formula: C15H10O7

Smiles:
O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
HBA: 7 RingCount: 3
HBD: 5 FractionCSP3: 0.0
AlogP: 1.99 Num_rotatable_bonds: 1
MolWt: 302.24 Num_heavy_atoms: 22
TPSA: 131.36 NumAromaticRings: 3

Sugarmoiety
SD00030

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