2-Methylbutanoyl phloroglucinol

Details

• Internal ID: 0b4e4f57-de14-41bb-b9c1-99a0b828e4c1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (2S)-2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
• InChI: InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3/t6-/m0/s1
• InChI Key: ASABIRFQGVWRDC-LURJTMIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• (2S)-2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
• CHEBI:7020
• SCHEMBL3055747
• (S)-(+)-(2-methylbutyryl)phloroglucinol
• Q27107408
• (S)-2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9785	97.85%
Caco-2	+	0.7665	76.65%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8484	84.84%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8449	84.49%
OATP1B3 inhibitior	+	0.9736	97.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9422	94.22%
P-glycoprotein inhibitior	-	0.9601	96.01%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.7343	73.43%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8143	81.43%
CYP3A4 inhibition	-	0.5116	51.16%
CYP2C9 inhibition	+	0.5426	54.26%
CYP2C19 inhibition	+	0.6046	60.46%
CYP2D6 inhibition	-	0.7723	77.23%
CYP1A2 inhibition	+	0.6914	69.14%
CYP2C8 inhibition	-	0.9052	90.52%
CYP inhibitory promiscuity	-	0.5382	53.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7045	70.45%
Carcinogenicity (trinary)	Non-required	0.7783	77.83%
Eye corrosion	-	0.5734	57.34%
Eye irritation	+	0.6398	63.98%
Skin irritation	+	0.4944	49.44%
Skin corrosion	-	0.6492	64.92%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5892	58.92%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.8729	87.29%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7304	73.04%
Acute Oral Toxicity (c)	III	0.7728	77.28%
Estrogen receptor binding	+	0.8265	82.65%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5606	56.06%
Glucocorticoid receptor binding	-	0.4781	47.81%
Aromatase binding	-	0.5139	51.39%
PPAR gamma	-	0.5482	54.82%
Honey bee toxicity	-	0.9788	97.88%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9714	97.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.03%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.90%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.40%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	82.79%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.65%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.67%	96.12%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.66%	96.95%
CHEMBL236	P41143	Delta opioid receptor	80.83%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.70%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.34%	94.45%

Plants that contains it

• Cordia fragrantissima
• Cordia globifera
• Cordia millenii
• Jatropha multifida

Cross-Links

• PubChem: 14412553
• LOTUS: LTS0264440
• wikiData: Q104937012