Glycoside
...
GD035524

Name:
None

Formula:
C250H309O173N88P21S

Smiles:
CC(OC(=O)NCCCCCCOC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O)c1cc(CN2C(=O)CC(SCCCO[C@@H]3[C@H](COP(=O)(O)O[C@@H]4[C@H](COP(=O)(O)O[C@@H]5[C@H](COP(=O)(O)O[C@@H]6[C@H](CO[C@@H]7[C@H](O)[C@H](COP(=O)(O)O[C@@H]8[C@H](COP(=O)(O)O[C@@H]9[C@H](COP(=O)(O)O[C@@H]%10[C@H](COP(=O)(O)O[C@@H]%11[C@H](COP(=O)(O)O[C@@H]%12[C@H](COP(=O)(O)O[C@@H]%13[C@H](COP(=O)(O)O[C@@H]%14[C@H](CO)O[C@H](n%15ccc(N)nc%15=O)[C@H]%14O)O[C@H](n%14cnc%15c(N)ncnc%15%14)[C@H]%13O)O[C@H](n%13ccc(=O)[nH]c%13=O)[C@H]%12O)O[C@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)[C@H]%11O)O[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)[C@H]%10O)O[C@H](n%10ccc(=O)[nH]c%10=O)[C@H]9O)O[C@H](n9cnc%10c(=O)[nH]c(N)nc%109)[C@H]8O)O[C@H]7n7ccc(=O)[nH]c7=O)O[C@H](n7ccc(N)nc7=O)[C@H]6O)O[C@H](n6ccc(=O)[nH]c6=O)[C@H]5O)O[C@H](n5cnc6c(N)ncnc65)[C@H]4O)O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H]3O)C2=O)ccc1[N+](=O)[O-]

Aglycone:
COCCCCCCNC(=O)OC(C)c1cc(CN2C(=O)CC(SCCCO)C2=O)ccc1[N+](=O)[O-].COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.O=c1[nH]c2c(c(=O)[nH]1)N=C[N]2.O=c1[nH]c2c(c(=O)[nH]1)N=C[N]2.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:
OC1OC(COC2C(O)OC(O)C2O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1

Other Identifiers

Properties
HBA: 261 RingCount: 61
HBD: 95 FractionCSP3: 0.54
AlogP: -33.12 Num_rotatable_bonds: 153
MolWt: 7997.19 Num_heavy_atoms: 533
TPSA: 3727.96 NumAromaticRings: 36

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
AD00079
Formula: CH5O4P

Smiles:
COP(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 1.0
AlogP: -0.27 Num_rotatable_bonds: 1
MolWt: 112.02 Num_heavy_atoms: 6
TPSA: 66.76 NumAromaticRings: 0
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
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
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
AD02805
Formula: C5H3O2N4

Smiles:
O=c1[nH]c2c(c(=O)[nH]1)N=C[N]2
HBA: 6 RingCount: 2
HBD: 2 FractionCSP3: 0.0
AlogP: -1.03 Num_rotatable_bonds: 0
MolWt: 151.11 Num_heavy_atoms: 11
TPSA: 92.18 NumAromaticRings: 1
AD15615
Formula: C24H35O8N3S

Smiles:
COCCCCCCNC(=O)OC(C)c1cc(CN2C(=O)CC(SCCCO)C2=O)ccc1[N+](=O)[O-]
HBA: 11 RingCount: 2
HBD: 2 FractionCSP3: 0.62
AlogP: 3.33 Num_rotatable_bonds: 16
MolWt: 525.62 Num_heavy_atoms: 36
TPSA: 148.31 NumAromaticRings: 1

Sugarmoiety
SD03216

OC1OC(COC2C(O)OC(O)C2O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1