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5-Prenylbutein

PubChem CID: 11267805

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Compound Synonyms 5-Prenylbutein, 5'-Prenylbutein, 5''''-Prenylbutein, 5''-PRENYLBUTEIN, CHEMBL253677, BDBM50483015, (E)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one, (2e)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl) prop-2-en-1-one
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 508.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id B4URF0, P10481
Iupac Name (E)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
Prediction Hob 1.0
Xlogp 4.7
Molecular Formula C20H20O5
Prediction Swissadme 0.0
Inchi Key XHTOWVVXFDSBGH-XBXARRHUSA-N
Fcsp3 0.15
Logs -3.568
Rotatable Bond Count 5.0
Logd 3.085
Compound Name 5-Prenylbutein
Prediction Hob Swissadme 0.0
Exact Mass 340.131
Formal Charge 0.0
Monoisotopic Mass 340.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 340.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -4.968025000000001
Inchi InChI=1S/C20H20O5/c1-12(2)3-5-14-9-13(10-19(24)20(14)25)4-8-17(22)16-7-6-15(21)11-18(16)23/h3-4,6-11,21,23-25H,5H2,1-2H3/b8-4+
Smiles CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O)C
Nring 2.0
Defined Bond Stereocenter Count 1.0