Glycoside
GD140112
Name:
A-94964Formula:
C45H73O23N4PSmiles:
CCC(C)CCCCCCCC(C)C=C(C)C=CC(O)=NCC(O)=NC1C(OP(=O)(O)OC(C(=O)O)C(CC2OC(n3ccc(O)nc3=O)C(O)C2O)OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1OAglycone:
CC(O)C(OP(=O)(O)O)C(=O)O.CCC(C)CCCCCCCC(C)C=C(C)C=CC(O)=NCC(=N)O.O=c1nc(O)cc[nH]1Sugarmoiety:
OC1OC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.76 |
| AlogP: | -0.63 | Num_rotatable_bonds: | 28 |
| MolWt: | 1069.06 | Num_heavy_atoms: | 73 |
| TPSA: | 432.35 | NumAromaticRings: | 1 |
Unique Aglycone
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD56490
Formula: C4H9O7P
Smiles:
CC(O)C(OP(=O)(O)O)C(=O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.75 |
| AlogP: | -1.07 | Num_rotatable_bonds: | 4 |
| MolWt: | 200.08 | Num_heavy_atoms: | 12 |
| TPSA: | 124.29 | NumAromaticRings: | 0 |
AD56491
Formula: C21H38O2N2
Smiles:
CCC(C)CCCCCCCC(C)C=C(C)C=CC(O)=NCC(=N)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.71 |
| AlogP: | 6.39 | Num_rotatable_bonds: | 14 |
| MolWt: | 350.55 | Num_heavy_atoms: | 25 |
| TPSA: | 76.67 | NumAromaticRings: | 0 |
