Glycoside
...
GD126248

Name:
None

Formula:
C55H64O13N3

Smiles:
CCC1C2=CC3=NC2=CN1c1c2c(cc4c(=O)cc(C)oc14)CC(OOCC(O)(Cc1ccc(O)c4ccc(O)cc14)C(O)C(O)C(O)CO)C1(CC=CC(C1)C1C[NH+]=C(O)C14CCCC(CCC3)C4)O2

Aglycone:
CCC1C2=CC3=NC2=CN1c1c2c(cc4c(=O)cc(C)oc14)CC(O)C1(CC=CC(C1)C1C[NH+]=C(O)C14CCCC(CCC3)C4)O2.Cc1ccc(O)c2ccc(O)cc12

Sugarmoiety:
OCC(O)C(O)C(O)C(O)(O)COO

Other Identifiers

Properties
HBA: 16 RingCount: 12
HBD: 9 FractionCSP3: 0.51
AlogP: 4.52 Num_rotatable_bonds: 11
MolWt: 975.12 Num_heavy_atoms: 71
TPSA: 249.31 NumAromaticRings: 4

Unique Aglycone
AD45031
Formula: C11H10O2

Smiles:
Cc1ccc(O)c2ccc(O)cc12
HBA: 2 RingCount: 2
HBD: 2 FractionCSP3: 0.09
AlogP: 2.56 Num_rotatable_bonds: 0
MolWt: 174.2 Num_heavy_atoms: 13
TPSA: 40.46 NumAromaticRings: 2
AD51073
Formula: C38H44O5N3

Smiles:
CCC1C2=CC3=NC2=CN1c1c2c(cc4c(=O)cc(C)oc14)CC(O)C1(CC=CC(C1)C1C[NH+]=C(O)C14CCCC(CCC3)C4)O2
HBA: 8 RingCount: 10
HBD: 3 FractionCSP3: 0.55
AlogP: 4.95 Num_rotatable_bonds: 1
MolWt: 622.79 Num_heavy_atoms: 46
TPSA: 109.47 NumAromaticRings: 2

Sugarmoiety
SD04426

OCC(O)C(O)C(O)C(O)(O)COO