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Desmethylxanthohumol

PubChem CID: 6443339

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Compound Synonyms Desmethylxanthohumol, 115063-39-3, (E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one, 8L48JN7T3E, CHEMBL466143, CHEBI:80489, (2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one, Demethylxanthohumol, (E)-3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXY-3-(3-METHYLBUT-2-ENYL)PHENYL)PROP-2-EN-1-ONE, UNII-8L48JN7T3E, MEGxp0_001775, ACon1_001231, DTXSID901315295, BDBM50358099, AKOS040760367, FS-7455, NCGC00169552-01, 2-Propen-1-one,3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-,(2E)-, DA-72688, HY-122966, CS-0090765, G13275, Q27149540, 2,4,4',6-TETRAHYDROXY-3-(3,3-DIMETHYLALLYL)CHALCONE, 3-(4-Hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propen-1-one, (2E)-3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-2-PROPEN-1-ONE, (E)-3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)prop-2-en-1-one, 2-PROPEN-1-ONE, 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-, 2-PROPEN-1-ONE, 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-, (2E)-, 2-Propen-1-one, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl)-, (2E)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)C1CCCCC1
Np Classifier Class Chalcones
Deep Smiles CC=CCccO)cccc6O))C=O)/C=C/cccccc6))O)))))))))O)))))))C
Heavy Atom Count 25.0
Classyfire Class Linear 1,3-diarylpropanoids
Scaffold Graph Node Level OC(CCC1CCCCC1)C1CCCCC1
Classyfire Subclass Chalcones and dihydrochalcones
Isotope Atom Count 0.0
Molecular Complexity 500.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P31749
Iupac Name (E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Prediction Hob 1.0
Class Linear 1,3-diarylpropanoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT728
Xlogp 4.7
Superclass Phenylpropanoids and polyketides
Subclass Chalcones and dihydrochalcones
Gsk 4 400 Rule True
Molecular Formula C20H20O5
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key FUSADYLVRMROPL-UXBLZVDNSA-N
Silicos It Class Soluble
Fcsp3 0.15
Logs -3.356
Rotatable Bond Count 5.0
Logd 3.072
Synonyms 3-(4-Hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propen-1-one, 1-(2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, Xanthohumol, 2,2',4,4'-tetrahydroxy-3-(3-methyl-2-butenyl)-chalcone
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c/C=C/C(c)=O, cO
Compound Name Desmethylxanthohumol
Kingdom Organic compounds
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
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.968025000000001
Inchi InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+
Smiles CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent 3-prenylated chalcones
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 13. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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