Glycoside
...
GD008992

Name:
None

Formula:
C95H112O26N12Cl2

Smiles:
CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCc4ccc(-c5ccc(Cl)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(N)C1O.CNC(CC(C)C)C(=O)NC(=O)CC1NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)C(OC2CC(C)(N)C(O)C(C)O2)C2NC(=O)C(NC(=O)C3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)NCc1ccc(-c3ccc(Cl)cc3)cc1)NC2=O

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

Other Identifiers

Properties
HBA: 38 RingCount: 15
HBD: 23 FractionCSP3: 0.45
AlogP: 4.03 Num_rotatable_bonds: 22
MolWt: 1884.88 Num_heavy_atoms: 133
TPSA: 581.88 NumAromaticRings: 7

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
AD07108
Formula: C82H89O19N11Cl2

Smiles:
CNC(CC(C)C)C(=O)NC(=O)CC1NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)C(OC2CC(C)(N)C(O)C(C)O2)C2NC(=O)C(NC(=O)C3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)NCc1ccc(-c3ccc(Cl)cc3)cc1)NC2=O
HBA: 30 RingCount: 13
HBD: 18 FractionCSP3: 0.36
AlogP: 6.32 Num_rotatable_bonds: 17
MolWt: 1579.56 Num_heavy_atoms: 112
TPSA: 458.25 NumAromaticRings: 7

Sugarmoiety
SD00003

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