Glycoside
...
GD014838

Name:
None

Formula:
C156H207O87N73P14S

Smiles:
Cc1cn([C@@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@H](OP(N)(=O)OC[C@@H]4O[C@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](O)[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5cc(C)c(=O)[nH]c5=O)C[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@H]4OP(N)(=O)OC[C@@H]4O[C@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@H]4O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O3)[C@H](COP(N)(=O)O[C@@H]3[C@H](COP(N)(=O)O[C@@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@H]4COP(N)(=O)O[C@@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@H]4COC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[C@H](n4ccc(=O)[nH]c4=O)[C@H]3O)O2)c(=O)[nH]c1=O

Aglycone:
COP(N)(=O)O.COP(N)(=O)O.COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(N)(=O)OC1CC(COP(N)(=O)OC2CC(n3cc(C)c(=O)[nH]c3=O)OC2COP(N)(=O)O)OC1n1cnc2c(=O)[nH]c(N)nc21.COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COC(=O)CCCCC1SCC2NC(=O)NC21.COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(N)(=O)O.Cc1cn(C2CC(OP(N)(=O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(N)(=O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3O)C(COP(N)(=O)O)O2)c(=O)[nH]c1=O.Nc1nc2c(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

Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1

Other Identifiers

Properties
HBA: 160 RingCount: 41
HBD: 69 FractionCSP3: 0.54
AlogP: -13.3 Num_rotatable_bonds: 92
MolWt: 4962.5 Num_heavy_atoms: 331
TPSA: 2324.43 NumAromaticRings: 24

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
AD10867
Formula: CH6O3NP

Smiles:
COP(N)(=O)O
HBA: 4 RingCount: 0
HBD: 3 FractionCSP3: 1.0
AlogP: -0.31 Num_rotatable_bonds: 1
MolWt: 111.04 Num_heavy_atoms: 6
TPSA: 72.55 NumAromaticRings: 0
AD10868
Formula: C31H46O19N16P4

Smiles:
COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(N)(=O)OC1CC(COP(N)(=O)OC2CC(n3cc(C)c(=O)[nH]c3=O)OC2COP(N)(=O)O)OC1n1cnc2c(=O)[nH]c(N)nc21
HBA: 35 RingCount: 8
HBD: 16 FractionCSP3: 0.55
AlogP: -1.75 Num_rotatable_bonds: 19
MolWt: 1070.7 Num_heavy_atoms: 70
TPSA: 518.93 NumAromaticRings: 5
AD10869
Formula: C31H44O13N14P2S

Smiles:
COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COC(=O)CCCCC1SCC2NC(=O)NC21
HBA: 27 RingCount: 8
HBD: 12 FractionCSP3: 0.61
AlogP: -0.17 Num_rotatable_bonds: 17
MolWt: 914.79 Num_heavy_atoms: 61
TPSA: 388.17 NumAromaticRings: 4
AD10870
Formula: C21H32O13N13P3

Smiles:
COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(N)(=O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(N)(=O)O
HBA: 26 RingCount: 6
HBD: 13 FractionCSP3: 0.52
AlogP: -1.37 Num_rotatable_bonds: 13
MolWt: 767.49 Num_heavy_atoms: 50
TPSA: 393.29 NumAromaticRings: 4
AD10871
Formula: C30H42O17N15P3

Smiles:
Cc1cn(C2CC(OP(N)(=O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(N)(=O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3O)C(COP(N)(=O)O)O2)c(=O)[nH]c1=O
HBA: 32 RingCount: 8
HBD: 15 FractionCSP3: 0.53
AlogP: -2.49 Num_rotatable_bonds: 16
MolWt: 977.68 Num_heavy_atoms: 65
TPSA: 477.61 NumAromaticRings: 5

Sugarmoiety
SD01951

OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1