Glycoside
GD012520
Name:
NoneFormula:
C36H45O9N3Smiles:
CNC(=O)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@H](O)[C@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)[C@H](C)COCAglycone:
CNC(=O)C(N)C(C)COC.Cc1ccccc1.Cc1ccccc1.NC1c2ccccc2CC1OSugarmoiety:
O=C(O)C(OO)C(O)C(O)C(OO)C(=O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.42 |
| AlogP: | 1.17 | Num_rotatable_bonds: | 17 |
| MolWt: | 663.77 | Num_heavy_atoms: | 48 |
| TPSA: | 175.68 | NumAromaticRings: | 3 |
Unique Aglycone
AD00274
Formula: C7H8
Smiles:
Cc1ccccc1| HBA: | 0 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.14 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 92.14 | Num_heavy_atoms: | 7 |
| TPSA: | 0.0 | NumAromaticRings: | 1 |
AD00740
Formula: C9H11ON
Smiles:
NC1c2ccccc2CC1O| HBA: | 2 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 0.6 | Num_rotatable_bonds: | 0 |
| MolWt: | 149.19 | Num_heavy_atoms: | 11 |
| TPSA: | 46.25 | NumAromaticRings: | 1 |
AD09430
Formula: C7H16O2N2
Smiles:
CNC(=O)C(N)C(C)COC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.86 |
| AlogP: | -0.66 | Num_rotatable_bonds: | 4 |
| MolWt: | 160.22 | Num_heavy_atoms: | 11 |
| TPSA: | 64.35 | NumAromaticRings: | 0 |
