Glycoside
...
GD036933

Name:
None

Formula:
C106H142O32N24Cl2S

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)N[C@H](CS)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4cc(O)cc(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)(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)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC(CS)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N4CCCC4C(=O)N4CCCC4C(=O)O)C(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

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

Other Identifiers

Properties
HBA: 56 RingCount: 14
HBD: 37 FractionCSP3: 0.54
AlogP: -4.13 Num_rotatable_bonds: 41
MolWt: 2343.39 Num_heavy_atoms: 163
TPSA: 895.53 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
AD23285
Formula: C93H119O25N23Cl2S

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)NC(CS)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N4CCCC4C(=O)N4CCCC4C(=O)O)C(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 48 RingCount: 12
HBD: 32 FractionCSP3: 0.47
AlogP: -1.84 Num_rotatable_bonds: 36
MolWt: 2038.06 Num_heavy_atoms: 142
TPSA: 771.9 NumAromaticRings: 5

Sugarmoiety
SD00003

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