1-[2,4-Dihydroxy-6-(4-hydroxybutoxy)phenyl]ethanone

Details

• Internal ID: ebd28e02-884e-4541-988d-c8366634b53a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2,4-dihydroxy-6-(4-hydroxybutoxy)phenyl]ethanone
• InChI: InChI=1S/C12H16O5/c1-8(14)12-10(16)6-9(15)7-11(12)17-5-3-2-4-13/h6-7,13,15-16H,2-5H2,1H3
• InChI Key: MWNRQKCSZFAAGI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9440	94.40%
Caco-2	+	0.6425	64.25%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9167	91.67%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9249	92.49%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9681	96.81%
P-glycoprotein substrate	-	0.8647	86.47%
CYP3A4 substrate	-	0.5287	52.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7961	79.61%
CYP3A4 inhibition	-	0.7287	72.87%
CYP2C9 inhibition	-	0.7657	76.57%
CYP2C19 inhibition	-	0.6856	68.56%
CYP2D6 inhibition	-	0.8806	88.06%
CYP1A2 inhibition	+	0.6436	64.36%
CYP2C8 inhibition	+	0.5052	50.52%
CYP inhibitory promiscuity	-	0.7621	76.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7284	72.84%
Eye corrosion	-	0.9835	98.35%
Eye irritation	+	0.8546	85.46%
Skin irritation	-	0.6968	69.68%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4630	46.30%
Micronuclear	-	0.8723	87.23%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.6561	65.61%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5588	55.88%
Acute Oral Toxicity (c)	III	0.7961	79.61%
Estrogen receptor binding	+	0.8218	82.18%
Androgen receptor binding	+	0.7834	78.34%
Thyroid receptor binding	-	0.6601	66.01%
Glucocorticoid receptor binding	+	0.6430	64.30%
Aromatase binding	-	0.5398	53.98%
PPAR gamma	+	0.6707	67.07%
Honey bee toxicity	-	0.9537	95.37%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.6477	64.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.42%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.57%	96.95%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.31%	94.73%
CHEMBL3194	P02766	Transthyretin	87.25%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.02%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.17%	90.00%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 14236607
• LOTUS: LTS0271911
• wikiData: Q105173678