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Paeonol

PubChem CID: 11092

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Compound Synonyms PAEONOL, 552-41-0, 2'-Hydroxy-4'-methoxyacetophenone, 1-(2-Hydroxy-4-methoxyphenyl)ethanone, Peonol, 2-Hydroxy-4-methoxyacetophenone, Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-, 1-(2-hydroxy-4-methoxyphenyl)ethan-1-one, 4-O-Methylresacetophenone, Resacetophenone-4-methyl ether, MFCD00008730, 4'-Methoxy-2'-hydroxyacetophenone, Paeonal, Acetophenone, 2'-hydroxy-4'-methoxy-, NSC 401442, 2-acetyl-5-methoxyphenol, Resacetophenone, 4-O-methyl ester, EINECS 209-012-2, Paeonol (Peonol), UNII-3R834EPI82, BRN 1282794, 1-(2-hydroxy-4-methoxy-phenyl)ethanone, AI3-10581, 3R834EPI82, NSC-401442, RESACETOPHENONE 4-O-METHYL ETHER, CHEMBL1079227, CHEBI:69581, 4-08-00-01793 (Beilstein Handbook Reference), 1-(2-hydroxy-4-methoxy-phenyl)-ethanone, 1-(4-METHOXY-2-HYDROXYPHENYL)ETHANONE, 2-HYDROXY-4-METHOXYPHENYL METHYL KETONE, 2-HYDROXY-4-METHOXYACETOPHENONE (4,4,4-D3), Paeonol (Standard), 1-[2-hydroxy-4-(methyloxy)phenyl]ethanone, Spectrum2_001981, Spectrum3_001686, PAEONOL [WHO-DD], 2-Acetyl-5-methoxy-phenol, CBiol_000986, BSPBio_003212, MLS006011902, SPECTRUM1601021, SPBio_002161, SCHEMBL1449478, DTXSID1022059, HY-N0159R, KBio3_002432, 4-methoxy 2-hydroxy acetophenone, HMS3656E07, HMS3884J13, 2`-Hydroxy-4`-methoxyacetophenone, HY-N0159, BBL012127, BDBM50310718, CCG-39471, ICCB4_000282, NSC401442, s2339, STK078097, AKOS000119646, AC-7982, FH54161, SDCCGMLS-0066845.P001, 1-(2-hydroxy-4-methoxyphenyl)-ethanone, NCGC00095977-01, NCGC00095977-02, NCGC00095977-03, 2'-Hydroxy-4'-methoxyacetophenone, 99%, AS-15489, SMR000112386, SY013508, 1-(2-Hydroxy-4-methoxyphenyl)ethanone #, 1-(4-Methoxy-2-hydroxy-phenyl)-ethanone, 1-(2-hydroxy-4-methoxyphenyl)ethane-1-one, H0789, NS00033267, SW219250-1, EN300-17920, 1-(2-Hydroxy-4-methoxyphenyl)ethanone, Paeonol, Acetophenone, 2'-hydroxy-4'-methoxy-(7CI,8CI), AL-968/20304013, SR-05000002397, Q7124105, SR-05000002397-1, BRD-K94239562-001-02-2, BRD-K94239562-001-03-0, BRD-K94239562-001-05-5, Z57101020, 2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark -methoxyacetophenone, InChI=1/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles COcccccc6)O))C=O)C
Heavy Atom Count 12.0
Classyfire Class Organooxygen compounds
Description A polyphenol metabolite detected in biological fluids [PhenolExplorer]
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 167.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P07943, P00352, P28482, P15428, P08684, Q9NUW8, Q9NPD5, Q9Y6L6, n.a., P22002, O42713, P0DTD1, P15121
Iupac Name 1-(2-hydroxy-4-methoxyphenyl)ethanone
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT94, NPT282, NPT151, NPT109
Xlogp 2.0
Gsk 4 400 Rule True
Molecular Formula C9H10O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key UILPJVPSNHJFIK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.2222222222222222
Logs -2.038
Rotatable Bond Count 2.0
Logd 1.92
Synonyms paeonol, resacetephenone-4-methyl ether(peonol)
Esol Class Soluble
Functional Groups cC(C)=O, cO, cOC
Compound Name Paeonol
Prediction Hob Swissadme 0.0
Exact Mass 166.063
Formal Charge 0.0
Monoisotopic Mass 166.063
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 166.17
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.3556912
Inchi InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
Smiles CC(=O)C1=C(C=C(C=C1)OC)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True

  • 1. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304
  • 18. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Cynanchum Stauntoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Ficus Benghalensis (Plant) Rel Props:Reference:ISBN:9788187748090
  • 25. Outgoing r'ship FOUND_IN to/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050305
  • 27. Outgoing r'ship FOUND_IN to/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155
  • 30. Outgoing r'ship FOUND_IN to/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Primula Auricula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Primula Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<57::aid-ffj549>3.0.co;2-k
  • 45. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Vincetoxicum Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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