Glycoside
...
GD026185

Name:
None

Formula:
C43H49O19N4PS

Smiles:
CC(=O)OCC1OC(OCCCOP(=S)(OCCC#N)OCC2OC(n3ccc(N)nc3=O)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:
COC(C)=O.COP(=S)(OCCC#N)OCCCO.Nc1cc[nH]c(=O)n1.O=C(O)c1ccccc1.O=C(O)c1ccccc1

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.OC1OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 23 RingCount: 5
HBD: 2 FractionCSP3: 0.47
AlogP: 2.85 Num_rotatable_bonds: 22
MolWt: 988.92 Num_heavy_atoms: 68
TPSA: 297.88 NumAromaticRings: 3

Unique Aglycone
AD00002
Formula: C7H6O2

Smiles:
O=C(O)c1ccccc1
HBA: 2 RingCount: 1
HBD: 1 FractionCSP3: 0.0
AlogP: 1.38 Num_rotatable_bonds: 1
MolWt: 122.12 Num_heavy_atoms: 9
TPSA: 37.3 NumAromaticRings: 1
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
AD00115
Formula: C4H5ON3

Smiles:
Nc1cc[nH]c(=O)n1
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 0.0
AlogP: -0.65 Num_rotatable_bonds: 0
MolWt: 111.1 Num_heavy_atoms: 8
TPSA: 71.77 NumAromaticRings: 1
AD17279
Formula: C7H14O4NPS

Smiles:
COP(=S)(OCCC#N)OCCCO
HBA: 5 RingCount: 0
HBD: 1 FractionCSP3: 0.86
AlogP: 1.19 Num_rotatable_bonds: 8
MolWt: 239.23 Num_heavy_atoms: 14
TPSA: 71.71 NumAromaticRings: 0

Sugarmoiety
SD01471

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.OC1OC(O)C(O)C1O