Glycoside
GD133755
Name:
Pseudoecgonyl-CoaFormula:
C30H49O18N8P3SSmiles:
CN1C2CCC1C(C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1OP(=O)(O)O)C(O)C2Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)C1C(O)CC2CCC1N2C.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.73 |
| AlogP: | 0.19 | Num_rotatable_bonds: | 20 |
| MolWt: | 934.75 | Num_heavy_atoms: | 60 |
| TPSA: | 394.08 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
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 |
AD54118
Formula: C21H39O12N3P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)C1C(O)CC2CCC1N2C| HBA: | 15 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.86 |
| AlogP: | 1.66 | Num_rotatable_bonds: | 15 |
| MolWt: | 619.57 | Num_heavy_atoms: | 39 |
| TPSA: | 228.24 | NumAromaticRings: | 0 |
