Glycoside
...
GD001346

Name:
None

Formula:
C76H103O38NCl2

Smiles:
C=CCOc1c(Cl)c(C)c(C(=O)O[C@@H]2[C@H](C)O[C@H](O[C@H]3[C@H](C)O[C@@]4(C[C@H]3O)O[C@@H]3[C@H](C)O[C@H](O[C@@H]5[C@H](OC)[C@H](C)O[C@H](O[C@H]6[C@H](COC)O[C@@H](O[C@@H]7OC[C@@H]8O[C@]9(OC[C@H](OC(=O)c%10c(C)cc(O)cc%10O)[C@@H]%10OCO[C@H]%109)O[C@H]8[C@H]7O)[C@@H](OC)[C@H]6O)[C@]5(C)O)[C@H](O)[C@@]3(C)O4)C[C@H]2O[C@@H]2C[C@@](C)([N+](=O)[O-])[C@H](OC)[C@H](C)O2)c(OC)c1Cl

Aglycone:
C=CCOc1c(Cl)c(C)c(C(=O)O)c(OC)c1Cl.CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2.COC1C(C)OC(O)CC1(C)[N+](=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)C1(C)O

Other Identifiers

Properties
HBA: 39 RingCount: 13
HBD: 7 FractionCSP3: 0.78
AlogP: 2.51 Num_rotatable_bonds: 24
MolWt: 1685.51 Num_heavy_atoms: 115
TPSA: 468.1 NumAromaticRings: 2

Unique Aglycone
AD01373
Formula: C14H12O4Cl2

Smiles:
C=CCOc1c(Cl)c(C)c(C(=O)O)c(OC)c1Cl
HBA: 4 RingCount: 1
HBD: 1 FractionCSP3: 0.25
AlogP: 3.57 Num_rotatable_bonds: 5
MolWt: 291.13 Num_heavy_atoms: 18
TPSA: 55.76 NumAromaticRings: 1
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
AD01375
Formula: C8H15O5N

Smiles:
COC1C(C)OC(O)CC1(C)[N+](=O)[O-]
HBA: 6 RingCount: 1
HBD: 1 FractionCSP3: 1.0
AlogP: 0.16 Num_rotatable_bonds: 2
MolWt: 205.21 Num_heavy_atoms: 14
TPSA: 81.83 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

Sugarmoiety
SD00367

CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1(C)O