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Davidigenin

PubChem CID: 442342

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Compound Synonyms Davidigenin, 23130-26-9, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one, 2',4,4'-Trihydroxydihydrochalcone, Isoliquiritigenin metabolite M5, OML9B432G4, 2',4'-Dihydroxy-3-(p-hydroxyphenyl)-propiophenone, CHEBI:27655, 4,2',4'-Trihydroxydihydrochalcone, 1-Propanone, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, UNII-OML9B432G4, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone, DTXSID60331802, Compound NP-007307, SCHEMBL750182, CHEMBL192877, DTXCID70282896, UDGKKUWYNITJRX-UHFFFAOYSA-N, YAA13026, LMPK12120452, AKOS027379512, DB-081346, C09618, Q27103244, 2',4'-Dihydroxy-3-(p-hydroxyphenyl)-propiophenone, 2',4,4'-Trihydroxydihydrochalcone
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 297.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P03372, Q92731, n.a.
Iupac Name 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Prediction Hob 1.0
Xlogp 3.0
Molecular Formula C15H14O4
Prediction Swissadme 0.0
Inchi Key UDGKKUWYNITJRX-UHFFFAOYSA-N
Fcsp3 0.1333333333333333
Logs -3.541
Rotatable Bond Count 4.0
Logd 2.87
Compound Name Davidigenin
Prediction Hob Swissadme 0.0
Exact Mass 258.089
Formal Charge 0.0
Monoisotopic Mass 258.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 258.269
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.5220610210526315
Inchi InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2
Smiles C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0