Glycoside
...
GD018252

Name:
None

Formula:
C71H95O38NCl2

Smiles:
COC[C@@H]1O[C@H](O[C@@H]2OC[C@@H]3O[C@]4(OC[C@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@H](OC)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H]3O[C@]4(C[C@H](O)[C@H](O[C@@H]5C[C@H](O[C@@H]6C[C@@](C)([N+](=O)[O-])[C@H](O)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@H](C)O5)[C@H](C)O4)O[C@@]3(C)[C@H]2O)[C@H]1O

Aglycone:
CC1OC(O)CC(C)([N+](=O)[O-])C1O.CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O.Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C2OCOC12

Sugarmoiety:
CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1O

Other Identifiers

Properties
HBA: 39 RingCount: 13
HBD: 9 FractionCSP3: 0.8
AlogP: 0.61 Num_rotatable_bonds: 20
MolWt: 1617.39 Num_heavy_atoms: 110
TPSA: 490.1 NumAromaticRings: 2

Unique Aglycone
AD01374
Formula: C13H22O8

Smiles:
CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2
HBA: 8 RingCount: 3
HBD: 4 FractionCSP3: 1.0
AlogP: -1.56 Num_rotatable_bonds: 0
MolWt: 306.31 Num_heavy_atoms: 21
TPSA: 117.84 NumAromaticRings: 0
AD01376
Formula: C19H22O12

Smiles:
Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C2OCOC12
HBA: 12 RingCount: 5
HBD: 4 FractionCSP3: 0.63
AlogP: -1.15 Num_rotatable_bonds: 2
MolWt: 442.37 Num_heavy_atoms: 31
TPSA: 162.6 NumAromaticRings: 1
AD01435
Formula: C11H8O4Cl2

Smiles:
COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 0.22
AlogP: 2.71 Num_rotatable_bonds: 2
MolWt: 251.06 Num_heavy_atoms: 15
TPSA: 66.76 NumAromaticRings: 1
AD12913
Formula: C7H13O5N

Smiles:
CC1OC(O)CC(C)([N+](=O)[O-])C1O
HBA: 6 RingCount: 1
HBD: 2 FractionCSP3: 1.0
AlogP: -0.49 Num_rotatable_bonds: 1
MolWt: 191.18 Num_heavy_atoms: 13
TPSA: 92.83 NumAromaticRings: 0

Sugarmoiety
SD00768

CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1O