2-Methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one

PubChem CID: 5326317

Connections displayed (default: 10).

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Compound Synonyms	Phlorisobutyrophenone, 35458-21-0, 2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one, phloroisobutyrophenone, 1-Propanone, 2-methyl-1-(2,4,6-trihydroxyphenyl)-, 2-(2-Methylpropanoyl)-1,3,5-benzenetriol, 2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone, CHEMBL20038, phlorisobutanophenone, 2-isobutyrylphloroglucinol, 2-isobutanoylphloroglucinol, SCHEMBL2150396, DTXSID60416108, BNEBXEZRBLYBCZ-UHFFFAOYSA-N, CHEBI:133419, BDBM50005639, MFCD24713429, 1-isobutyryl-2,4,6-trihydroxybenzene, AKOS022645249, 1-isobutanoyl-2,4,6-trihydroxybenzene, AT44539, (2-propyl)(2,4,6-trihydroxyphenyl) ketone, C07351, EN300-365124, 2-Methyl-1-(2,4,6-trihydroxy-phenyl)-propan-1-one, Z1513803997, 995-421-8, InChI=1/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	14.0
Description	Phlorisobutyrophenone, also known as 2-methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone or 1-isobutanoyl-2,4,6-trihydroxybenzene, 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. Phlorisobutyrophenone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Phlorisobutyrophenone can be found in a number of food items such as chickpea, common cabbage, angelica, and swamp cabbage, which makes phlorisobutyrophenone a potential biomarker for the consumption of these food products.
Isotope Atom Count	0.0
Molecular Complexity	202.0
Database Name	cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	P05979
Iupac Name	2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
Prediction Hob	1.0
Xlogp	2.1
Molecular Formula	C10H12O4
Prediction Swissadme	1.0
Inchi Key	BNEBXEZRBLYBCZ-UHFFFAOYSA-N
Fcsp3	0.3
Logs	-2.252
Rotatable Bond Count	2.0
Logd	2.068
Compound Name	2-Methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
Prediction Hob Swissadme	1.0
Exact Mass	196.074
Formal Charge	0.0
Monoisotopic Mass	196.074
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	196.2
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Esol	-2.583495257142857
Inchi	InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3
Smiles	CC(C)C(=O)C1=C(C=C(C=C1O)O)O
Nring	1.0
Defined Bond Stereocenter Count	0.0

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73. Outgoing r'ship FOUND_IN to/from Mallotus Atrovirens (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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84. Outgoing r'ship FOUND_IN to/from Mallotus Rhamnifolius (Plant) Rel Props:Reference:
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88. Outgoing r'ship FOUND_IN to/from Ophiopogon Japonicus (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Orostachys Japonicus (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Reference:
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95. Outgoing r'ship FOUND_IN to/from Rumex Japonicus (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Reference:

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2-Methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one

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Phytochemical Properties

Associated Connections 96

Plant Connections 96