Glycoside
...
GD008279

Name:
None

Formula:
C176H228O99N53P17S17

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](n2ccc(=O)[nH]c2=O)[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](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]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(n4cnc5c(=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.O=c1cc[nH]c(=O)[nH]1

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

Other Identifiers

Properties
HBA: 152 RingCount: 40
HBD: 32 FractionCSP3: 0.57
AlogP: 7.42 Num_rotatable_bonds: 106
MolWt: 5741.73 Num_heavy_atoms: 362
TPSA: 1965.75 NumAromaticRings: 22

Unique Aglycone
AD00106
Formula: C4H4O2N2

Smiles:
O=c1cc[nH]c(=O)[nH]1
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 0.0
AlogP: -0.94 Num_rotatable_bonds: 0
MolWt: 112.09 Num_heavy_atoms: 8
TPSA: 65.72 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
AD03684
Formula: C97H127O56N29P10S10

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(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(S)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)S)O2)c(=O)[nH]c1=O
HBA: 85 RingCount: 22
HBD: 19 FractionCSP3: 0.57
AlogP: 4.47 Num_rotatable_bonds: 58
MolWt: 3225.64 Num_heavy_atoms: 202
TPSA: 1115.04 NumAromaticRings: 12

Sugarmoiety
SD00501

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