Glycoside
GD022015
Name:
NoneFormula:
C32H44O20N2P2Smiles:
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3OCCOCCOCCOCc3ccc4ccccc4c3)[C@H](O)[C@H]2O)c(=O)[nH]1Aglycone:
COP(=O)(O)OP(=O)(O)O.O=c1cc[nH]c(=O)[nH]1.OCCOCCOCCOCc1ccc2ccccc2c1Sugarmoiety:
OC1OC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.56 |
| AlogP: | -1.37 | Num_rotatable_bonds: | 21 |
| MolWt: | 838.65 | Num_heavy_atoms: | 56 |
| TPSA: | 313.68 | 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 |
AD14975
Formula: C17H22O4
Smiles:
OCCOCCOCCOCc1ccc2ccccc2c1| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.41 |
| AlogP: | 2.38 | Num_rotatable_bonds: | 10 |
| MolWt: | 290.36 | Num_heavy_atoms: | 21 |
| TPSA: | 47.92 | NumAromaticRings: | 2 |
