Glycoside
...
GD018894

Name:
None

Formula:
C88H101O24N9

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)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(C=CCCCc4ccccc4)c3)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(cc2C=CCCCc2ccccc2)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(N)C1O.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)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(C=CCCCc4ccccc4)c3)Oc3cc2cc(c3O)Oc2ccc(cc2C=CCCCc2ccccc2)C1O

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

Other Identifiers

Properties
HBA: 33 RingCount: 14
HBD: 21 FractionCSP3: 0.39
AlogP: 4.87 Num_rotatable_bonds: 23
MolWt: 1668.82 Num_heavy_atoms: 121
TPSA: 530.49 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
AD13245
Formula: C75H78O17N8

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)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(C=CCCCc4ccccc4)c3)Oc3cc2cc(c3O)Oc2ccc(cc2C=CCCCc2ccccc2)C1O
HBA: 25 RingCount: 12
HBD: 16 FractionCSP3: 0.28
AlogP: 7.16 Num_rotatable_bonds: 18
MolWt: 1363.49 Num_heavy_atoms: 100
TPSA: 406.86 NumAromaticRings: 7

Sugarmoiety
SD00003

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