Glycoside
...
GD011643

Name:
None

Formula:
C57H73O20N9

Smiles:
CC(=O)OC[C@@H]1O[C@H](O[C@H](C)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(N)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(N)=O)C(C)O.COC(C)=O

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 29 RingCount: 5
HBD: 12 FractionCSP3: 0.47
AlogP: -2.39 Num_rotatable_bonds: 28
MolWt: 1204.25 Num_heavy_atoms: 86
TPSA: 428.14 NumAromaticRings: 3

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD01446
Formula: C43H55O11N9

Smiles:
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(N)=O)C(C)O
HBA: 20 RingCount: 4
HBD: 13 FractionCSP3: 0.4
AlogP: -2.5 Num_rotatable_bonds: 21
MolWt: 873.96 Num_heavy_atoms: 63
TPSA: 324.71 NumAromaticRings: 3

Sugarmoiety
SD00012

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O