1-(2,5-Dihydroxyphenyl)-3-methyl-2-buten-1-one

Details

• Internal ID: 63b817d9-73d3-4ba3-a25d-417c5aadb14c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
• InChI: InChI=1S/C11H12O3/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6,12-13H,1-2H3
• InChI Key: NGGQWOLOGKVNIW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

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	+	0.6203	62.03%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9183	91.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9788	97.88%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8434	84.34%
P-glycoprotein inhibitior	-	0.9721	97.21%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	-	0.7024	70.24%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8676	86.76%
CYP3A4 inhibition	-	0.6502	65.02%
CYP2C9 inhibition	+	0.8282	82.82%
CYP2C19 inhibition	+	0.8544	85.44%
CYP2D6 inhibition	-	0.8484	84.84%
CYP1A2 inhibition	+	0.9080	90.80%
CYP2C8 inhibition	-	0.8896	88.96%
CYP inhibitory promiscuity	+	0.7736	77.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6814	68.14%
Carcinogenicity (trinary)	Non-required	0.6966	69.66%
Eye corrosion	-	0.6478	64.78%
Eye irritation	+	0.9783	97.83%
Skin irritation	+	0.6785	67.85%
Skin corrosion	-	0.7821	78.21%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8156	81.56%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6868	68.68%
skin sensitisation	+	0.9055	90.55%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5835	58.35%
Acute Oral Toxicity (c)	III	0.8172	81.72%
Estrogen receptor binding	-	0.6237	62.37%
Androgen receptor binding	+	0.6823	68.23%
Thyroid receptor binding	-	0.5993	59.93%
Glucocorticoid receptor binding	-	0.5464	54.64%
Aromatase binding	-	0.5897	58.97%
PPAR gamma	-	0.5627	56.27%
Honey bee toxicity	-	0.9448	94.48%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9850	98.50%

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	96.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.06%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.77%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.53%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.38%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.67%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.07%	90.00%

Plants that contains it

• Nama johnstonii

Cross-Links

• PubChem: 86168329
• LOTUS: LTS0139431
• wikiData: Q105178907