Glycoside
...
GD158331

Name:
Shishijimicin B

Formula:
C45H50O12N4S3

Smiles:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2OC2OC(C)C(C(=O)c3nccc4c3[nH]c3ccc(O)cc34)C(O)C2OC2CC(OC)C(NC(C)C)CO2)CC1=O

Aglycone:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O.COC1CC(O)OCC1NC(C)C.O=Cc1nccc2c1[nH]c1ccc(O)cc12

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 7
HBD: 6 FractionCSP3: 0.47
AlogP: 4.91 Num_rotatable_bonds: 14
MolWt: 935.11 Num_heavy_atoms: 64
TPSA: 223.51 NumAromaticRings: 3

Unique Aglycone
AD02411
Formula: C9H19O3N

Smiles:
COC1CC(O)OCC1NC(C)C
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 1.0
AlogP: 0.11 Num_rotatable_bonds: 3
MolWt: 189.26 Num_heavy_atoms: 13
TPSA: 50.72 NumAromaticRings: 0
AD49533
Formula: C18H17O5NS3

Smiles:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O
HBA: 6 RingCount: 2
HBD: 3 FractionCSP3: 0.33
AlogP: 2.03 Num_rotatable_bonds: 5
MolWt: 423.54 Num_heavy_atoms: 27
TPSA: 99.35 NumAromaticRings: 0
AD49534
Formula: C12H8O2N2

Smiles:
O=Cc1nccc2c1[nH]c1ccc(O)cc12
HBA: 4 RingCount: 3
HBD: 2 FractionCSP3: 0.0
AlogP: 2.23 Num_rotatable_bonds: 1
MolWt: 212.21 Num_heavy_atoms: 16
TPSA: 65.98 NumAromaticRings: 3

Sugarmoiety
SD00076

CC1OC(O)C(O)C(O)C1O