Glycoside
...
GD006181

Name:
None

Formula:
C61H62O23N8Cl2

Smiles:
C[C@@H]1O[C@H](O[C@@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@@H](NC(=O)[C@@H]5NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@@H](C(=O)O)NC3=O)O[C@H](CO)[C@H](O)[C@H]2O)C[C@@](C)(N)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(N)C1O.NC(=O)CC1NC(=O)C(N)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC2=O

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 31 RingCount: 12
HBD: 21 FractionCSP3: 0.37
AlogP: -0.69 Num_rotatable_bonds: 8
MolWt: 1322.08 Num_heavy_atoms: 92
TPSA: 515.38 NumAromaticRings: 5

Unique Aglycone
AD00183
Formula: C7H15O3N

Smiles:
CC1OC(O)CC(C)(N)C1O
HBA: 4 RingCount: 1
HBD: 4 FractionCSP3: 1.0
AlogP: -0.81 Num_rotatable_bonds: 0
MolWt: 161.2 Num_heavy_atoms: 11
TPSA: 75.71 NumAromaticRings: 0
AD05136
Formula: C48H39O16N7Cl2

Smiles:
NC(=O)CC1NC(=O)C(N)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC2=O
HBA: 23 RingCount: 10
HBD: 16 FractionCSP3: 0.2
AlogP: 1.6 Num_rotatable_bonds: 3
MolWt: 1016.76 Num_heavy_atoms: 71
TPSA: 391.75 NumAromaticRings: 5

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O