Homobutein
PubChem CID: 6438092
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| Compound Synonyms | Homobutein, 34000-39-0, 3-O-Methylbutein, (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one, 2',4,4'-Trihydroxy-3-methoxychalcone, EINECS 251-782-7, 3-Methoxy-2',4',4-trihydroxychalcone, 21583-31-3, 4,2',4'-Trihydroxy-3-methoxychalcone, 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-, (2E)-, 1-(2,4-Dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-one, MFCD00016769, (E)-2',4,4'-Trihydroxy-3-methoxychalcone, SCHEMBL633521, CHEMBL144686, CHEBI:178323, DTXSID501318459, Acrylophenone, 2',4'-dihydroxy-3-(p-hydroxy-m-methoxyphenyl)-, HY-N8707, LMPK12120112, (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-, AKOS040761839, CCG-208390, FM65711, NCGC00163564-01, TS-10142, CS-0148953, NS00054793, SR-05000002283, SR-05000002283-2 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, Q9NUW8, P51450, P11473, O42275, P81908, Q04206 |
| Iupac Name | (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT50 |
| Xlogp | 3.1 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWFSBUVPIAIXKJ-QHHAFSJGSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.171 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.849 |
| Compound Name | Homobutein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.758311742857143 |
| Inchi | InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
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