Glycoside
GD039019
Name:
fad-trans-2-phenylcyclopropylamine adductFormula:
C36H43O16N9P2Smiles:
Cc1cc2c(cc1C)N1[C@@H](O)C[C@@H](c3ccccc3)[C@@]13C(=O)NC(=O)N=C3N2C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
COP(=O)(O)O[PH](=O)O.Cc1cc2c(cc1C)N1C(O)CC(c3ccccc3)C13C(=O)NC(=O)N=C3N2C.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.44 |
| AlogP: | -0.8 | Num_rotatable_bonds: | 14 |
| MolWt: | 919.74 | Num_heavy_atoms: | 63 |
| TPSA: | 367.53 | NumAromaticRings: | 4 |
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 |
AD02733
Formula: CH6O6P2
Smiles:
COP(=O)(O)O[PH](=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 176.0 | Num_heavy_atoms: | 9 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
AD24239
Formula: C22H22O3N4
Smiles:
Cc1cc2c(cc1C)N1C(O)CC(c3ccccc3)C13C(=O)NC(=O)N=C3N2C| HBA: | 7 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.32 |
| AlogP: | 2.45 | Num_rotatable_bonds: | 1 |
| MolWt: | 390.44 | Num_heavy_atoms: | 29 |
| TPSA: | 85.24 | NumAromaticRings: | 2 |
