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3'-Geranyl-2',3,4,4'-tetrahydroxychalcone

PubChem CID: 11742190

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Compound Synonyms 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone, 3'-Geranyl-3,4,2',4'-tetrahydroxychalcone, CHEMBL258707, LMPK12120106, (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 30.0
Description Constituent of Artocarpus incisus (breadfruit). 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone is found in fruits.
Isotope Atom Count 0.0
Molecular Complexity 646.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one
Prediction Hob 1.0
Xlogp 6.6
Molecular Formula C25H28O5
Prediction Swissadme 0.0
Inchi Key WWJVSOYKRSDSDN-PIRRJUBYSA-N
Fcsp3 0.24
Logs -3.309
Rotatable Bond Count 8.0
Logd 3.718
Synonyms 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone
Compound Name 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone
Prediction Hob Swissadme 0.0
Exact Mass 408.194
Formal Charge 0.0
Monoisotopic Mass 408.194
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 408.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Esol -6.2986628
Inchi InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-10-19-22(27)14-11-20(25(19)30)21(26)12-8-18-9-13-23(28)24(29)15-18/h5,7-9,11-15,27-30H,4,6,10H2,1-3H3/b12-8+,17-7+
Smiles CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)C
Nring 2.0
Defined Bond Stereocenter Count 2.0