Acetovanillone
PubChem CID: 2214
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| Compound Synonyms | Acetovanillone, apocynin, 498-02-2, 4'-Hydroxy-3'-methoxyacetophenone, 1-(4-Hydroxy-3-methoxyphenyl)ethanone, Acetoguaiacone, Apocynine, Acetoguaiacon, 4-Acetyl-2-methoxyphenol, Acetovanilone, Acetovanyllon, Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-, 3-Methoxy-4-hydroxyacetophenone, 4-HYDROXY-3-METHOXYACETOPHENONE, 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one, 4-Hydroxy-3-methoxyphenyl methyl ketone, Acetophenone, 4'-hydroxy-3'-methoxy-, NSC 209524, EINECS 207-854-5, 3-Metoksy-4-hydroksyacetofenon, CCRIS 7285, BRN 0637373, B6J7B9UDTR, NSC-209524, CHEBI:2781, 3-Metoksy-4-hydroksyacetofenon [Polish], AI3-15892, APOCYNIN [MI], 2-methoxy-4-acetylphenol, Acetovanillon, DTXSID7060097, 4-08-00-01814 (Beilstein Handbook Reference), 1-(4-hydroxy-3-methoxy-phenyl)-ethanone, WLN: 1VR DQ CO1, UNII-B6J7B9UDTR, 4-Acetylguaiacol, Apocynin (Standard), MFCD00008747, 1-(4-hydroxy-3-methoxy-phenyl)ethanone, apocynin (acetovanillone), 16522-48-8, bmse000584, bmse010031, Phenol, 4-acetyl-2-methoxy, MLS001304972, SCHEMBL109514, 4-hydroxy3-methoxyacetophenone, 4hydroxy-3-methoxyacetophenone, Acetovanillone, >=98%, FG, CHEMBL346919, DTXCID1040740, HY-N0088R, 4-hydroxy -3-methoxyacetophenone, NSC2146, Acetovanillone, analytical standard, HMS3651H03, 3'-Methoxy-4'-hydroxyacetophenone, HY-N0088, NSC-2146, STR03975, BBL009710, NSC209524, s2425, STL141075, ZINC00162515, AKOS000120562, 4-Hydroxy-3-methoxyphenyl methyl keton, CCG-266327, CS-5647, DB12618, FA17954, FS-3673, 1-(4-hydroxy-3-methoxyphenyl)-ethanone, NCGC00247065-01, 4'-Hydroxy-3'-methoxyacetophenone, 98%, AC-29981, SMR000752909, 1-(4-Hydroxy-3-methoxyphenyl)-1-ethanone, H0261, NS00006260, SW219526-1, EN300-18156, D70564, AA-504/20839006, Q414754, ACETOPHENONE,4-HYDROXY,3-METHOXY ACETOVANILLON, BRD-K64990520-001-08-4, Z57234303, ACETOPHENONE,4-HYDROXY,3-METHOXY ACETOVANILLON, F2191-0004, Acetovanillone, Apocynin?5-Acetyl-2-hydroxyanisole, *?1-(4-Hydroxy-3-methoxyphenyl)-ethanone, 1-(4-Hydroxy-3-methoxy-phenyl)ethanone, 4-Hydroxy-3-methoxyacetophenone, 4-Acetyl-2-methoxyphenol, 207-854-5, I75 |
|---|---|
| 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 | COcccccc6O))))C=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Acetovanillone, also known as 4'-hydroxy-3'-methoxyacetophenone or acetoguaiacon, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Acetovanillone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Acetovanillone is a faint, sweet, and vanillin tasting compound found in corn and garden onion, which makes acetovanillone a potential biomarker for the consumption of these food products. Acetovanillone may be a unique S.cerevisiae (yeast) metabolite. |
| 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;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P83916, O75496, Q9NUW8, n.a., P0DTD1 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFYRUELUNQRZTB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.517 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.318 |
| Synonyms | -acetylguaiacol, -Hydroxy-3-methoxyphenyl methyl keton, -Methoxy-4-acetylphenol, '-Methoxy-4'-hydroxyacetophenone, 1-(4-hydroxy-3-methoxyphenyl)-ethanone, 1-(4-Hydroxy-3-methoxyphenyl)-ethanone (acetovanillone), 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one, 1-(4-Hydroxy-3-methoxyphenyl)ethanone, 2-Methoxy-4-acetylphenol, 3-Methoxy-4-hydroxyacetophenone, 3-Metoksy-4-hydroksyacetofenon, 3'-Methoxy-4'-hydroxyacetophenone, 4-Acetyl-2-methoxyphenol, 4-Acetylguaiacol, 4-Hydroxy-3-methoxyacetophenone, 4-Hydroxy-3-methoxyphenyl methyl keton, 4-Hydroxy-3-methoxyphenyl methyl ketone, 4'-H-3'-MAP, 4'-Hydroxy-3'-methoxyacetophenone, 8CI, Acetoguaiacon, Acetoguaiacone, Acetophenone, 4'-hydroxy-3'-methoxy-, ACETOPHENONE,4-HYDROXY,3-METHOXY ACETOVANILLON, Acetovanillon, Acetovanillone, Acetovanilone, Acetovanyllon, Apocynin, Apocynine, Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-, Phenol, 4-acetyl-2-methoxy, Vanilloyl methyl ketone, 4'-Hydroxy-3'-methoxyacetophenone, 3-Methoxy-4-hydroxyphenylethanone, 3’-methoxy-4’-hydroxyacetophenone, 4’-hydroxy-3’-methoxyacetophenone, Acetoguaiacol, Acetoguaicone, 4-hydroxy-3-methoxyacetophenone, 4-hydroxy-3-methoxyacetophenone (apocyanin), 4-hydroxyl-3-methoxy-acetophenone, acetoguaiacone, acetovanillone, apocynin |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Acetovanillone |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4295912 |
| Inchi | InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 |
| Smiles | CC(=O)C1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Liljestrandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Agave Cocui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Apocynum Androsaemifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Apocynum Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Atropa Acuminata (Plant) Rel Props:Reference:ISBN:9788172362089 - 12. Outgoing r'ship
FOUND_INto/from Bromelia Pinguin (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Campanula Hypopolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ceratostigma Willmottianum (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Chasmanthera Dependens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 21. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Crepis Czerepanovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Croton Urucurana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Cylindropuntia Leptocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Dendrocalamus Strictus (Plant) Rel Props:Source_db:npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Reference:ISBN:9788172360481 - 32. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Garcinia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Huperzia Selago (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Hymenoxys Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788172362300 - 41. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Reference:ISBN:9788185042114 - 44. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 46. Outgoing r'ship
FOUND_INto/from Kielmeyera Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Larix Lyallii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Maackia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Meliosma Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Merremia Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362140 - 60. Outgoing r'ship
FOUND_INto/from Othonna Tagetes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Philadelphus Coronarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Phyllanthus Tenellus (Plant) Rel Props:Source_db:npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Picea Engelmannii (Plant) Rel Props:Source_db:npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:ISBN:9788172361792 - 68. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Pinus Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Polygala Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905 - 72. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Pteris Pedata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Pterocarpus Macrocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Randia Formosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 78. Outgoing r'ship
FOUND_INto/from Scandix Pecten-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 79. Outgoing r'ship
FOUND_INto/from Senecio Miser (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Simaba Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 81. Outgoing r'ship
FOUND_INto/from Sorbaria Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 82. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 83. Outgoing r'ship
FOUND_INto/from Syzygium Levinei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 84. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 85. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
FOUND_INto/from Trichilia Catigua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 87. Outgoing r'ship
FOUND_INto/from Tripteris Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 88. Outgoing r'ship
FOUND_INto/from Turbina Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 89. Outgoing r'ship
FOUND_INto/from Urginea Riparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
FOUND_INto/from Ventilago Madraspatana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 91. Outgoing r'ship
FOUND_INto/from Vincetoxicum Atratum (Plant) Rel Props:Source_db:cmaup_ingredients - 92. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3313 - 93. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all - 94. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all