Glycoside
...
GD029882

Name:
None

Formula:
C175H229O98N52P17S17

Smiles:
CO[C@@H]1[C@@H](OP(=O)(S)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2O)[C@H](COP(=O)(S)O[C@@H]2[C@H](COP(=O)(S)O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(=O)(S)O[C@@H]3[C@H](COP(=O)(S)O[C@@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@H]4COP(=O)(S)O[C@@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@H]4COP(=O)(S)O[C@@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@H]4COP(=O)(S)O[C@@H]4C[C@H](n5ccc(N)nc5=O)O[C@H]4CO)O[C@H](n4ccc(N)nc4=O)[C@H]3O)O[C@@H](n3ccc(N)nc3=O)[C@@H]2OC)O[C@@H]1n1cnc2c(N)ncnc21

Aglycone:
COP(=O)(O)S.COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)S.COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(S)OC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(S)OC1CC(n2ccc(N)nc2=O)OC1CO.Cc1cn(C2CC(O)C(COP(=O)(S)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)S)O2)c(=O)[nH]c1=O.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1ncnc2c1N=C[N]2

Sugarmoiety:
COC1C(O)OC(CO)C1O.COC1OC(O)OC1O.OC1OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 150 RingCount: 39
HBD: 32 FractionCSP3: 0.57
AlogP: 7.51 Num_rotatable_bonds: 106
MolWt: 5700.72 Num_heavy_atoms: 359
TPSA: 1943.38 NumAromaticRings: 21

Unique Aglycone
AD00058
Formula: C5H4N5

Smiles:
Nc1ncnc2c1N=C[N]2
HBA: 5 RingCount: 2
HBD: 2 FractionCSP3: 0.0
AlogP: -0.03 Num_rotatable_bonds: 0
MolWt: 134.12 Num_heavy_atoms: 10
TPSA: 78.26 NumAromaticRings: 1
AD00115
Formula: C4H5ON3

Smiles:
Nc1cc[nH]c(=O)n1
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 0.0
AlogP: -0.65 Num_rotatable_bonds: 0
MolWt: 111.1 Num_heavy_atoms: 8
TPSA: 71.77 NumAromaticRings: 1
AD00655
Formula: CH5O3PS

Smiles:
COP(=O)(O)S
HBA: 3 RingCount: 0
HBD: 1 FractionCSP3: 1.0
AlogP: 0.66 Num_rotatable_bonds: 1
MolWt: 128.09 Num_heavy_atoms: 6
TPSA: 46.53 NumAromaticRings: 0
AD00658
Formula: C11H18O9N2P2S2

Smiles:
COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)S
HBA: 11 RingCount: 2
HBD: 2 FractionCSP3: 0.64
AlogP: 1.25 Num_rotatable_bonds: 7
MolWt: 448.35 Num_heavy_atoms: 26
TPSA: 146.15 NumAromaticRings: 1
AD01996
Formula: C96H127O56N27P10S10

Smiles:
Cc1cn(C2CC(O)C(COP(=O)(S)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)S)O2)c(=O)[nH]c1=O
HBA: 83 RingCount: 21
HBD: 18 FractionCSP3: 0.57
AlogP: 4.59 Num_rotatable_bonds: 58
MolWt: 3185.61 Num_heavy_atoms: 199
TPSA: 1086.36 NumAromaticRings: 11
AD19385
Formula: C40H54O22N12P4S4

Smiles:
COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(S)OC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(S)OC1CC(n2ccc(N)nc2=O)OC1CO
HBA: 34 RingCount: 9
HBD: 7 FractionCSP3: 0.57
AlogP: 2.5 Num_rotatable_bonds: 23
MolWt: 1307.1 Num_heavy_atoms: 82
TPSA: 439.52 NumAromaticRings: 5

Sugarmoiety
SD02924

COC1C(O)OC(CO)C1O.COC1OC(O)OC1O.OC1OC(O)C(O)C1O