Tournefolal
PubChem CID: 636753
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| Compound Synonyms | Tournefolal, 2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-carbaldehyde, 4-benzofurancarboxaldehyde, 2-(3,4-dihydroxyphenyl)-7-hydroxy-, 2-(3,4-Dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-4-carbaldehyde, CHEMBL465835, SCHEMBL3062880, 2-(3,4-Dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-carboxylate, 434337-15-2 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQXIDELHPWXTDD-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.014 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.731 |
| Compound Name | Tournefolal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.437887999999999 |
| Inchi | InChI=1S/C15H10O5/c16-7-9-2-4-12(18)15-10(9)6-14(20-15)8-1-3-11(17)13(19)5-8/h1-7,17-19H |
| Smiles | C1=CC(=C(C=C1C2=CC3=C(C=CC(=C3O2)O)C=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tournefortia Sarmentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all