Antileishmanial agent-7
PubChem CID: 6079067
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Antileishmanial agent-7, 5-8'-Benzofuran dehydrodiferulic acid, NSC677581, SCHEMBL2793282, SCHEMBL17236124, DTXSID001341825, HY-147535, CS-0513761, 2-(4-hydroxy-3-methoxy-phenyl)-5-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-3-carboxylic acid, 5-(2-Carboxyvinyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Description | 5-8'-benzofuran dehydrodiferulic acid is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. 5-8'-benzofuran dehydrodiferulic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5-8'-benzofuran dehydrodiferulic acid can be found in a number of food items such as hard wheat, common wheat, corn, and rye, which makes 5-8'-benzofuran dehydrodiferulic acid a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C20H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTHPLBUVRLOJBB-ZZXKWVIFSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Antileishmanial agent-7 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.561450057142858 |
| Inchi | InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+ |
| Smiles | COC1=CC(=CC2=C1OC(C2C(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients