Glycoside
...
GD009382

Name:
None

Formula:
C178H230O97N55P17S17

Smiles:
CO[C@@H]1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H](COP(=O)(S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2COP(=O)(S)O[C@@H]2C[C@H](n3ccc(N)nc3=O)O[C@H]2COP(=O)(S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2COP(=O)(S)O[C@@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@H]2COP(=O)(S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2COP(=O)(S)O[C@@H]2C[C@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]1OP(=O)(S)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2ccc3c(=O)[nH]c(N)nc32)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(=O)(S)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O

Aglycone:
COP(=O)(O)S.COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(S)OC1CC(n2ccc(N)nc2=O)OC1COP(=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(n4ccc5c(=O)[nH]c(N)nc54)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)S)O2)c(=O)[nH]c1=O.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1ncnc2c1N=C[N]2

Sugarmoiety:
COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O

Other Identifiers

Properties
HBA: 152 RingCount: 41
HBD: 33 FractionCSP3: 0.56
AlogP: 8.9 Num_rotatable_bonds: 106
MolWt: 5763.78 Num_heavy_atoms: 364
TPSA: 1967.62 NumAromaticRings: 23

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
AD00207
Formula: C5H4ON5

Smiles:
Nc1nc2c(c(=O)[nH]1)N=C[N]2
HBA: 6 RingCount: 2
HBD: 3 FractionCSP3: 0.0
AlogP: -0.74 Num_rotatable_bonds: 0
MolWt: 150.12 Num_heavy_atoms: 11
TPSA: 98.23 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
AD01995
Formula: C59H79O33N17P6S6

Smiles:
COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(S)OC1CC(n2ccc(N)nc2=O)OC1COP(=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: 50 RingCount: 13
HBD: 10 FractionCSP3: 0.58
AlogP: 3.65 Num_rotatable_bonds: 35
MolWt: 1932.61 Num_heavy_atoms: 121
TPSA: 644.81 NumAromaticRings: 7
AD07359
Formula: C98H128O56N28P10S10

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(n4ccc5c(=O)[nH]c(N)nc54)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)S)O2)c(=O)[nH]c1=O
HBA: 84 RingCount: 22
HBD: 19 FractionCSP3: 0.56
AlogP: 5.07 Num_rotatable_bonds: 58
MolWt: 3224.65 Num_heavy_atoms: 202
TPSA: 1102.15 NumAromaticRings: 12

Sugarmoiety
SD00501

COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O