Glycoside
...
GD127469

Name:
Phyllocactin Ii

Formula:
C27H28O16N2

Smiles:
O=C(O)CC(=O)OC1C(CO)OC(Oc2cc3c(cc2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)C2)C(C(=O)O)C3)C(O)C1O

Aglycone:
O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(O)cc3CC2C(=O)O)=C1.O=C(O)CC(=O)O

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 18 RingCount: 4
HBD: 8 FractionCSP3: 0.41
AlogP: -1.77 Num_rotatable_bonds: 11
MolWt: 636.52 Num_heavy_atoms: 45
TPSA: 290.48 NumAromaticRings: 1

Unique Aglycone
AD11471
Formula: C18H16O8N2

Smiles:
O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(O)cc3CC2C(=O)O)=C1
HBA: 10 RingCount: 3
HBD: 5 FractionCSP3: 0.22
AlogP: 0.74 Num_rotatable_bonds: 5
MolWt: 388.33 Num_heavy_atoms: 28
TPSA: 167.96 NumAromaticRings: 1
AD13454
Formula: C3H4O4

Smiles:
O=C(O)CC(=O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.33
AlogP: -0.45 Num_rotatable_bonds: 2
MolWt: 104.06 Num_heavy_atoms: 7
TPSA: 74.6 NumAromaticRings: 0

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O