Glycoside
...
GD036937

Name:
None

Formula:
C66H72O23N6

Smiles:
CCCC(=O)O[C@@H]1[C@@H](OCc2cn([C@@H]3c4cc5c(cc4[C@H](c4cc(OC)c(O)c(OC)c4)[C@@H]4C(=O)OC[C@@H]43)OCO5)nn2)O[C@@H](COCc2cn([C@@H]3c4cc5c(cc4[C@H](c4cc(OC)c(O)c(OC)c4)[C@@H]4C(=O)OC[C@@H]43)OCO5)nn2)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC

Aglycone:
CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.COCc1cn(C2c3cc4c(cc3C(c3cc(OC)c(O)c(OC)c3)C3C(=O)OCC32)OCO4)nn1.COc1cc(C2c3cc4c(cc3C(n3cc(CO)nn3)C3COC(=O)C23)OCO4)cc(OC)c1O

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 29 RingCount: 13
HBD: 2 FractionCSP3: 0.5
AlogP: 6.41 Num_rotatable_bonds: 24
MolWt: 1317.32 Num_heavy_atoms: 95
TPSA: 334.91 NumAromaticRings: 6

Unique Aglycone
AD00922
Formula: C4H8O2

Smiles:
CCCC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.75
AlogP: 0.87 Num_rotatable_bonds: 2
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 37.3 NumAromaticRings: 0
AD21120
Formula: C24H23O8N3

Smiles:
COc1cc(C2c3cc4c(cc3C(n3cc(CO)nn3)C3COC(=O)C23)OCO4)cc(OC)c1O
HBA: 11 RingCount: 6
HBD: 2 FractionCSP3: 0.38
AlogP: 1.75 Num_rotatable_bonds: 5
MolWt: 481.46 Num_heavy_atoms: 35
TPSA: 134.39 NumAromaticRings: 3
AD23164
Formula: C25H25O8N3

Smiles:
COCc1cn(C2c3cc4c(cc3C(c3cc(OC)c(O)c(OC)c3)C3C(=O)OCC32)OCO4)nn1
HBA: 11 RingCount: 6
HBD: 1 FractionCSP3: 0.4
AlogP: 2.4 Num_rotatable_bonds: 6
MolWt: 495.49 Num_heavy_atoms: 36
TPSA: 123.39 NumAromaticRings: 3

Sugarmoiety
SD00017

OC1OC(O)C(O)C(O)C1O