4,2',4',alpha-Tetrahydroxydihydrochalcone
PubChem CID: 14632193
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| Compound Synonyms | 4,2',4',alpha-Tetrahydroxydihydrochalcone, CHEMBL2397762, LMPK12120575, 4,2',4',a-Tetrahydroxydihydrochalcone, (2R)-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one, 88126-55-0 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLKHLLNCFGPWAZ-CQSZACIVSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -2.071 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.607 |
| Compound Name | 4,2',4',alpha-Tetrahydroxydihydrochalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2513864000000003 |
| Inchi | InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)7-14(19)15(20)12-6-5-11(17)8-13(12)18/h1-6,8,14,16-19H,7H2/t14-/m1/s1 |
| Smiles | C1=CC(=CC=C1C[C@H](C(=O)C2=C(C=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all