Glycoside
GD032922
Name:
NoneFormula:
C33H44O12N4Smiles:
CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@H]([C@H](O[C@@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=OAglycone:
CCCCCCCCCC(=O)O.NC(=O)COC1OC(C(=O)Nc2ccccc2)=CC(O)C1O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
COC1C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.55 |
| AlogP: | 0.97 | Num_rotatable_bonds: | 17 |
| MolWt: | 688.73 | Num_heavy_atoms: | 49 |
| TPSA: | 230.73 | NumAromaticRings: | 2 |
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 |
AD01332
Formula: C10H20O2
Smiles:
CCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.9 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 172.27 | Num_heavy_atoms: | 12 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD03492
Formula: C14H16O6N2
Smiles:
NC(=O)COC1OC(C(=O)Nc2ccccc2)=CC(O)C1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.29 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 5 |
| MolWt: | 308.29 | Num_heavy_atoms: | 22 |
| TPSA: | 131.11 | NumAromaticRings: | 1 |
