Glycoside
...
GD005470

Name:
None

Formula:
C219H268O133N76P20S20

Smiles:
Nc1ccn([C@H]2O[C@@H](CO[C@@H]3[C@H](COP(=O)(S)O[C@@H]4[C@H](COP(=O)(S)O[C@@H]5[C@H](COP(=O)(S)O[C@@H]6[C@H](COP(=O)(S)O[C@@H]7[C@H](COP(=O)(S)O[C@@H]8[C@H](CO)O[C@H](n9ccc(=O)[nH]c9=O)[C@H]8O)O[C@H](n8ccc9c(=O)[nH]c(N)nc98)[C@H]7O)O[C@H](n7cnc8c(N)ncnc87)[C@H]6O)O[C@H](n6ccc(=O)[nH]c6=O)[C@H]5O)O[C@H](n5ccc6c(=O)[nH]c(N)nc65)[C@H]4O)O[C@H](n4cnc5c(N)ncnc54)[C@H]3O)[C@@H](OP(=O)(S)OC[C@@H]3O[C@H](n4ccc5c(=O)[nH]c(N)nc54)[C@@H](O)[C@@H]3OP(=O)(S)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@@H]3OP(=O)(S)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3OP(=O)(S)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3OP(=O)(S)OCC(O)COP(=O)(S)O[C@H]3[C@H](COP(=O)(S)O[C@H]4[C@H](COP(=O)(S)O[C@H]5[C@H](COP(=O)(S)O[C@H]6[C@H](COP(=O)(S)O[C@H]7[C@@H](CO[C@@H]8[C@H](COP(=O)(S)O[C@@H]9[C@H](COP(=O)(S)O[C@@H]%10[C@H](COP(=O)(S)O[C@@H]%11[C@H](COP(=O)(S)O[C@@H]%12[C@H](COP(=O)(S)O[C@@H]%13[C@H](CO)O[C@H](n%14ccc(=O)[nH]c%14=O)[C@H]%13O)O[C@H](n%13ccc%14c(=O)[nH]c(N)nc%14%13)[C@H]%12O)O[C@H](n%12cnc%13c(N)ncnc%13%12)[C@H]%11O)O[C@H](n%11ccc(=O)[nH]c%11=O)[C@H]%10O)O[C@H](n%10ccc%11c(=O)[nH]c(N)nc%11%10)[C@H]9O)O[C@H](n9cnc%10c(N)ncnc%109)[C@H]8O)O[C@@H](n8ccc(N)nc8=O)[C@@H]7O)O[C@H](n7ccc8c(=O)[nH]c(N)nc87)[C@@H]6O)O[C@H](n6cnc7c(N)ncnc76)[C@@H]5O)O[C@H](n5ccc(=O)[nH]c5=O)[C@@H]4O)O[C@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H]2O)c(=O)n1

Aglycone:
COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.O=P(O)(S)OCC(O)COP(=O)(O)S.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.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:
OC(O)C(O)O.OC1OC(COC2C(O)OC(O)C2O)C(O)C1O.OC1OC(COC2C(O)OC(O)C2O)OC1O.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)C1O.OCC(O)O.OCC1OC(O)C(O)C1O.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

Other Identifiers

Properties
HBA: 209 RingCount: 56
HBD: 67 FractionCSP3: 0.52
AlogP: -9.89 Num_rotatable_bonds: 130
MolWt: 7353.77 Num_heavy_atoms: 468
TPSA: 2876.49 NumAromaticRings: 34

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
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
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
AD00656
Formula: C3H10O7P2S2

Smiles:
O=P(O)(S)OCC(O)COP(=O)(O)S
HBA: 7 RingCount: 0
HBD: 3 FractionCSP3: 1.0
AlogP: 0.44 Num_rotatable_bonds: 6
MolWt: 284.19 Num_heavy_atoms: 14
TPSA: 113.29 NumAromaticRings: 0
AD01014
Formula: C6H5ON4

Smiles:
Nc1nc2c(c(=O)[nH]1)C=C[N]2
HBA: 5 RingCount: 2
HBD: 3 FractionCSP3: 0.0
AlogP: -0.43 Num_rotatable_bonds: 0
MolWt: 149.13 Num_heavy_atoms: 11
TPSA: 85.87 NumAromaticRings: 1

Sugarmoiety
SD01010

OC(O)C(O)O.OC1OC(COC2C(O)OC(O)C2O)C(O)C1O.OC1OC(COC2C(O)OC(O)C2O)OC1O.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)C1O.OCC(O)O.OCC1OC(O)C(O)C1O.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