Glycoside
...
GD134407

Name:
Shishijimicin C

Formula:
C45H50O12N4S4

Smiles:
CCNC1COC(OC2C(OC3C#CC=CC#CC4(O)CC(=O)C(N=C(O)OC)=C3C4=CCSSSC)OC(C)C(SC)(C(=O)c3nccc4c3[nH]c3ccc(O)cc34)C2O)CC1OC

Aglycone:
CCNC1COC(O)CC1OC.COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O.O=Cc1nccc2c1[nH]c1ccc(O)cc12

Sugarmoiety:
CSC1(O)C(C)OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 7
HBD: 6 FractionCSP3: 0.47
AlogP: 5.0 Num_rotatable_bonds: 15
MolWt: 967.18 Num_heavy_atoms: 65
TPSA: 223.51 NumAromaticRings: 3

Unique Aglycone
AD01087
Formula: C8H17O3N

Smiles:
CCNC1COC(O)CC1OC
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 1.0
AlogP: -0.28 Num_rotatable_bonds: 3
MolWt: 175.23 Num_heavy_atoms: 12
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
SD05607

CSC1(O)C(C)OC(O)C(O)C1O