Glycoside
...
GD031526

Name:
None

Formula:
C100H112O31N11Cl3

Smiles:
CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3ccc(OCc4cccc(-c5ccccc5)c4C)c(Cl)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)c(CNCCC[NH])c(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.Cc1c(COc2ccc(CNC3(C)CC(O)OC(C)C3O)cc2Cl)cccc1-c1ccccc1

Sugarmoiety:
O=CC(O)C(O)C(O)C(O)CO.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 42 RingCount: 15
HBD: 27 FractionCSP3: 0.41
AlogP: 2.18 Num_rotatable_bonds: 31
MolWt: 2034.37 Num_heavy_atoms: 142
TPSA: 668.01 NumAromaticRings: 8

Unique Aglycone
AD05871
Formula: C59H61O17N10Cl2

Smiles:
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)c(CNCCC[NH])c(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 27 RingCount: 10
HBD: 18 FractionCSP3: 0.33
AlogP: 2.16 Num_rotatable_bonds: 13
MolWt: 1229.07 Num_heavy_atoms: 86
TPSA: 442.69 NumAromaticRings: 5
AD08149
Formula: C29H32O4NCl

Smiles:
Cc1c(COc2ccc(CNC3(C)CC(O)OC(C)C3O)cc2Cl)cccc1-c1ccccc1
HBA: 5 RingCount: 4
HBD: 3 FractionCSP3: 0.36
AlogP: 5.23 Num_rotatable_bonds: 7
MolWt: 482.02 Num_heavy_atoms: 34
TPSA: 70.95 NumAromaticRings: 3

Sugarmoiety
SD01209

O=CC(O)C(O)C(O)C(O)CO.OCC1OC(O)C(O)C(O)C1O