5-(4-Acetyl-5-hydroxy-2-methylphenyl)-5-hydroxypentan-2-one

Details

• Internal ID: 5bb6a5e8-0db1-4071-a10e-7eb1e7bc0c04
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 5-(4-acetyl-5-hydroxy-2-methylphenyl)-5-hydroxypentan-2-one
• InChI: InChI=1S/C14H18O4/c1-8-6-12(10(3)16)14(18)7-11(8)13(17)5-4-9(2)15/h6-7,13,17-18H,4-5H2,1-3H3
• InChI Key: QNNPEQXNHPZIKG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.6074	60.74%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8630	86.30%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9473	94.73%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8584	85.84%
P-glycoprotein inhibitior	-	0.9642	96.42%
P-glycoprotein substrate	-	0.8501	85.01%
CYP3A4 substrate	-	0.5898	58.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7923	79.23%
CYP3A4 inhibition	-	0.7224	72.24%
CYP2C9 inhibition	-	0.8886	88.86%
CYP2C19 inhibition	-	0.9139	91.39%
CYP2D6 inhibition	-	0.8772	87.72%
CYP1A2 inhibition	-	0.5235	52.35%
CYP2C8 inhibition	-	0.8597	85.97%
CYP inhibitory promiscuity	-	0.9542	95.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7122	71.22%
Carcinogenicity (trinary)	Non-required	0.7244	72.44%
Eye corrosion	-	0.9605	96.05%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.6459	64.59%
Skin corrosion	-	0.8278	82.78%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7547	75.47%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5636	56.36%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7077	70.77%
Acute Oral Toxicity (c)	III	0.7924	79.24%
Estrogen receptor binding	-	0.6502	65.02%
Androgen receptor binding	-	0.8868	88.68%
Thyroid receptor binding	-	0.6955	69.55%
Glucocorticoid receptor binding	-	0.5507	55.07%
Aromatase binding	-	0.7903	79.03%
PPAR gamma	-	0.6860	68.60%
Honey bee toxicity	-	0.9373	93.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9574	95.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.13%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.89%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.64%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.43%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.37%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.10%	93.18%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.84%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.51%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.47%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%
CHEMBL2535	P11166	Glucose transporter	80.34%	98.75%

Plants that contains it

• Senecio glutinosus

Cross-Links

• PubChem: 15627959
• LOTUS: LTS0064698
• wikiData: Q105224563