Glycoside
GD142993
Name:
4-[(6-{[(9-carboxy-8-hydroxy-2,7-dimethylnona-2,4-dienoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acidFormula:
C28H35O13NSmiles:
CC(=CC=CCC(C)C(O)CC(=O)O)C(=O)OCC1OC(OC2(C(=O)O)CC(O)=Nc3ccccc32)C(O)C(O)C1OAglycone:
COC(=O)C(C)=CC=CCC(C)C(O)CC(=O)O.O=C(O)C1(O)CC(O)=Nc2ccccc21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.5 |
| AlogP: | 0.69 | Num_rotatable_bonds: | 12 |
| MolWt: | 593.58 | Num_heavy_atoms: | 42 |
| TPSA: | 232.87 | NumAromaticRings: | 1 |
Unique Aglycone
AD56344
Formula: C13H20O5
Smiles:
COC(=O)C(C)=CC=CCC(C)C(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.54 |
| AlogP: | 1.52 | Num_rotatable_bonds: | 7 |
| MolWt: | 256.3 | Num_heavy_atoms: | 18 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD57528
Formula: C10H9O4N
Smiles:
O=C(O)C1(O)CC(O)=Nc2ccccc21| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.2 |
| AlogP: | 0.95 | Num_rotatable_bonds: | 1 |
| MolWt: | 207.19 | Num_heavy_atoms: | 15 |
| TPSA: | 90.12 | NumAromaticRings: | 1 |
