Preremirol

Details

• Internal ID: 4c0a1e91-8537-455c-9191-89e75c98c1f6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone
• InChI: InChI=1S/C14H18O4/c1-8(2)5-6-10-11(16)7-12(18-4)13(9(3)15)14(10)17/h5,7,16-17H,6H2,1-4H3
• InChI Key: KASLWEHUDINBOP-UHFFFAOYSA-N
• Popularity: 3 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): 66.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEBI:67490
• CHEMBL1801771
• SCHEMBL24305165
• 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone
• Q27135960

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.7259	72.59%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7724	77.24%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8768	87.68%
P-glycoprotein inhibitior	-	0.8573	85.73%
P-glycoprotein substrate	-	0.8878	88.78%
CYP3A4 substrate	-	0.5630	56.30%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7946	79.46%
CYP3A4 inhibition	-	0.6027	60.27%
CYP2C9 inhibition	+	0.7871	78.71%
CYP2C19 inhibition	+	0.8870	88.70%
CYP2D6 inhibition	-	0.7511	75.11%
CYP1A2 inhibition	+	0.8242	82.42%
CYP2C8 inhibition	-	0.7324	73.24%
CYP inhibitory promiscuity	+	0.7837	78.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7859	78.59%
Carcinogenicity (trinary)	Non-required	0.7668	76.68%
Eye corrosion	-	0.9513	95.13%
Eye irritation	+	0.8881	88.81%
Skin irritation	-	0.6791	67.91%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4529	45.29%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.4925	49.25%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7256	72.56%
Acute Oral Toxicity (c)	III	0.6281	62.81%
Estrogen receptor binding	+	0.7994	79.94%
Androgen receptor binding	-	0.6466	64.66%
Thyroid receptor binding	-	0.5987	59.87%
Glucocorticoid receptor binding	-	0.4756	47.56%
Aromatase binding	+	0.5758	57.58%
PPAR gamma	+	0.6110	61.10%
Honey bee toxicity	-	0.9069	90.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8055	80.55%
Fish aquatic toxicity	+	0.9873	98.73%

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	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.82%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.49%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.39%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.40%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.22%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.30%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.42%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.23%	97.21%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.07%	98.11%
CHEMBL3194	P02766	Transthyretin	81.74%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	81.34%	90.20%
CHEMBL340	P08684	Cytochrome P450 3A4	80.46%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10890323
• LOTUS: LTS0036603
• wikiData: Q27135960