Glycoside
GD035117
Name:
CAPRAZOLFormula:
C22H33O13N5Smiles:
CN1C[C@H](O)[C@H](C(=O)O)N(C)C(=O)[C@H]1[C@H](O[C@@H]1O[C@H](CN)[C@H](O)[C@H]1O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1OAglycone:
CN1CC(O)C(C(=O)O)N(C)C(=O)C1CO.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
NCC1OC(OOC2OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.73 |
| AlogP: | -6.47 | Num_rotatable_bonds: | 7 |
| MolWt: | 575.53 | Num_heavy_atoms: | 40 |
| TPSA: | 270.57 | NumAromaticRings: | 1 |
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 |
AD22235
Formula: C9H16O5N2
Smiles:
CN1CC(O)C(C(=O)O)N(C)C(=O)C1CO| HBA: | 7 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | -2.43 | Num_rotatable_bonds: | 2 |
| MolWt: | 232.24 | Num_heavy_atoms: | 16 |
| TPSA: | 101.31 | NumAromaticRings: | 0 |
