1-[4-Hydroxy-3-(3-methylbuta-1,3-dienyl)phenyl]ethanone

Details

• Internal ID: 916642cd-18f3-41a1-af7e-8831aa555830
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[4-hydroxy-3-(3-methylbuta-1,3-dienyl)phenyl]ethanone
• InChI: InChI=1S/C13H14O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4-8,15H,1H2,2-3H3
• InChI Key: SCUHPQYPFVPSQV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₂
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7836	78.36%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8841	88.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9759	97.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7946	79.46%
P-glycoprotein inhibitior	-	0.9394	93.94%
P-glycoprotein substrate	-	0.9183	91.83%
CYP3A4 substrate	-	0.6361	63.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8081	80.81%
CYP3A4 inhibition	-	0.5747	57.47%
CYP2C9 inhibition	-	0.8556	85.56%
CYP2C19 inhibition	+	0.6097	60.97%
CYP2D6 inhibition	-	0.8727	87.27%
CYP1A2 inhibition	+	0.7758	77.58%
CYP2C8 inhibition	-	0.5722	57.22%
CYP inhibitory promiscuity	+	0.5430	54.30%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6473	64.73%
Carcinogenicity (trinary)	Non-required	0.7182	71.82%
Eye corrosion	+	0.6485	64.85%
Eye irritation	+	0.9919	99.19%
Skin irritation	+	0.7237	72.37%
Skin corrosion	-	0.7280	72.80%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7293	72.93%
Micronuclear	-	0.5508	55.08%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	+	0.9597	95.97%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4738	47.38%
Acute Oral Toxicity (c)	III	0.8635	86.35%
Estrogen receptor binding	+	0.6945	69.45%
Androgen receptor binding	-	0.5758	57.58%
Thyroid receptor binding	+	0.5359	53.59%
Glucocorticoid receptor binding	-	0.5317	53.17%
Aromatase binding	+	0.7234	72.34%
PPAR gamma	-	0.5374	53.74%
Honey bee toxicity	-	0.9575	95.75%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9857	98.57%

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	97.22%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.00%	91.49%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.03%	98.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.63%	86.33%
CHEMBL3194	P02766	Transthyretin	89.23%	90.71%
CHEMBL4208	P20618	Proteasome component C5	87.39%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.24%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.71%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	82.83%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	82.56%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.85%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.99%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.47%	89.34%
CHEMBL2581	P07339	Cathepsin D	80.14%	98.95%

Plants that contains it

• Helianthella uniflora

Cross-Links

• PubChem: 129836229
• LOTUS: LTS0205397
• wikiData: Q105250405