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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