Benquinol

Details

• Internal ID: 336b7aa0-2215-4d93-be78-3288ceea6df1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate
• SMILES (Canonical): CCOC(=O)C=CC=CCCC=CCCCC(C)O
• SMILES (Isomeric): CCOC(=O)/C=C/C=C/CC/C=C/CCCC(C)O
• InChI: InChI=1S/C16H26O3/c1-3-19-16(18)14-12-10-8-6-4-5-7-9-11-13-15(2)17/h5,7-8,10,12,14-15,17H,3-4,6,9,11,13H2,1-2H3/b7-5+,10-8+,14-12+
• InChI Key: PMBNLWKDWJQVFR-XTCIHRNASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• SCHEMBL30748199

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.7590	75.90%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8062	80.62%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.8855	88.55%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6881	68.81%
P-glycoprotein inhibitior	-	0.8973	89.73%
P-glycoprotein substrate	-	0.9136	91.36%
CYP3A4 substrate	+	0.5407	54.07%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8924	89.24%
CYP3A4 inhibition	-	0.8482	84.82%
CYP2C9 inhibition	-	0.8897	88.97%
CYP2C19 inhibition	-	0.9246	92.46%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.5387	53.87%
CYP2C8 inhibition	-	0.9232	92.32%
CYP inhibitory promiscuity	-	0.8034	80.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7192	71.92%
Eye corrosion	-	0.5982	59.82%
Eye irritation	-	0.6278	62.78%
Skin irritation	-	0.6833	68.33%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7293	72.93%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6599	65.99%
skin sensitisation	+	0.7329	73.29%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8912	89.12%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5683	56.83%
Acute Oral Toxicity (c)	IV	0.5755	57.55%
Estrogen receptor binding	-	0.6613	66.13%
Androgen receptor binding	-	0.8236	82.36%
Thyroid receptor binding	-	0.5220	52.20%
Glucocorticoid receptor binding	-	0.6660	66.60%
Aromatase binding	-	0.7106	71.06%
PPAR gamma	-	0.5375	53.75%
Honey bee toxicity	-	0.9239	92.39%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9581	95.81%

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	93.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.66%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.67%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.13%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.00%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.69%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.42%	93.56%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.95%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.13%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.39%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.88%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.61%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.03%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56840153
• LOTUS: LTS0111523
• wikiData: Q77385573