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(S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one

PubChem CID: 45272659

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Compound Synonyms 4'-o-methyl-8-prenylnaringenin, CHEMBL556429, CHEBI:70021, (S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one, (2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone, 120727-36-8, BDBM50339154, F94039, (2S)-5,7-dihydroxy-4''-methoxy-8-prenylflavanone, Q27138362, (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 518.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id Q9UNQ0
Iupac Name (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Prediction Hob 1.0
Target Id NPT1422
Xlogp 4.6
Molecular Formula C21H22O5
Prediction Swissadme 1.0
Inchi Key CTFJUDTWKJHYNX-IBGZPJMESA-N
Fcsp3 0.2857142857142857
Logs -3.697
Rotatable Bond Count 4.0
Logd 3.673
Compound Name (S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one
Prediction Hob Swissadme 1.0
Exact Mass 354.147
Formal Charge 0.0
Monoisotopic Mass 354.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 354.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -5.038030861538461
Inchi InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h4-8,10,19,22-23H,9,11H2,1-3H3/t19-/m0/s1
Smiles CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)OC)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acritopappus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Adenocarpus Hispanicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Campylopus Clavatus (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cissus Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Eysenhardtia Platycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Macaranga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Rhododendron Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Sarracenia Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Viola Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Virola Oleifera (Plant) Rel Props:Source_db:npass_chem_all
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