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1-[2,4,6-Trihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone

PubChem CID: 19744872

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Compound Synonyms SCHEMBL9578201, QLJIAZMTIULFGW-UHFFFAOYSA-N, 1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 463.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one
Prediction Hob 1.0
Xlogp 4.6
Molecular Formula C20H22O5
Prediction Swissadme 0.0
Inchi Key QLJIAZMTIULFGW-UHFFFAOYSA-N
Fcsp3 0.25
Logs -3.218
Rotatable Bond Count 6.0
Logd 3.308
Compound Name 1-[2,4,6-Trihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone
Prediction Hob Swissadme 0.0
Exact Mass 342.147
Formal Charge 0.0
Monoisotopic Mass 342.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 342.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.7885242
Inchi InChI=1S/C20H22O5/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/h3-5,7-8,11,21,23-25H,6,9-10H2,1-2H3
Smiles CC(=CCC1=C(C(=C(C=C1O)O)C(=O)CCC2=CC=C(C=C2)O)O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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