Glycoside
...
GD022767

Name:
None

Formula:
C177H229O100N52P17S17

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]2[C@H](CO)O[C@H](n3ccc(N)nc3=O)[C@H]2O)[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](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)(O)S.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.Nc1cc[nH]c(=O)n1.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.OCC1OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 152 RingCount: 40
HBD: 33 FractionCSP3: 0.56
AlogP: 7.0 Num_rotatable_bonds: 106
MolWt: 5756.74 Num_heavy_atoms: 363
TPSA: 1973.09 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
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
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
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
AD15397
Formula: C50H68O30N14P6S6

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)(O)S
HBA: 44 RingCount: 11
HBD: 8 FractionCSP3: 0.58
AlogP: 4.14 Num_rotatable_bonds: 31
MolWt: 1723.41 Num_heavy_atoms: 106
TPSA: 565.44 NumAromaticRings: 6

Sugarmoiety
SD02488

COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.OCC1OC(O)C(O)C1O