Glycoside
GD025978
Name:
NoneFormula:
C32H45O17N3P2Smiles:
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]3O[C@H](CNCCCCCCOCc4ccc5ccccc5c4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1Aglycone:
CNCCCCCCOCc1ccc2ccccc2c1.COP(=O)(O)OP(=O)(O)O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.56 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 19 |
| MolWt: | 805.66 | Num_heavy_atoms: | 54 |
| TPSA: | 298.02 | NumAromaticRings: | 3 |
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 |
AD00305
Formula: CH6O7P2
Smiles:
COP(=O)(O)OP(=O)(O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.0 | Num_heavy_atoms: | 10 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD17163
Formula: C18H25ON
Smiles:
CNCCCCCCOCc1ccc2ccccc2c1| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.44 |
| AlogP: | 4.14 | Num_rotatable_bonds: | 9 |
| MolWt: | 271.4 | Num_heavy_atoms: | 20 |
| TPSA: | 21.26 | NumAromaticRings: | 2 |
