1-[2-(3,7-Dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]ethanone

Details

• Internal ID: e292a8a2-99ac-4f21-af68-e6d71810177a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]ethanone
• InChI: InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-17-11-15(20)10-16(21)18(17)14(4)19/h6,8,10-11,20-21H,5,7,9H2,1-4H3
• InChI Key: WUUWWSKCOZFPAB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7326	73.26%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9098	90.98%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9114	91.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6567	65.67%
BSEP inhibitior	+	0.6092	60.92%
P-glycoprotein inhibitior	-	0.8312	83.12%
P-glycoprotein substrate	-	0.8969	89.69%
CYP3A4 substrate	-	0.5056	50.56%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7946	79.46%
CYP3A4 inhibition	+	0.6549	65.49%
CYP2C9 inhibition	+	0.6354	63.54%
CYP2C19 inhibition	+	0.7355	73.55%
CYP2D6 inhibition	-	0.7359	73.59%
CYP1A2 inhibition	+	0.9036	90.36%
CYP2C8 inhibition	-	0.5628	56.28%
CYP inhibitory promiscuity	+	0.6005	60.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.7338	73.38%
Eye corrosion	-	0.9868	98.68%
Eye irritation	+	0.6699	66.99%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7282	72.82%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6263	62.63%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4868	48.68%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	+	0.8322	83.22%
Androgen receptor binding	-	0.5097	50.97%
Thyroid receptor binding	+	0.5191	51.91%
Glucocorticoid receptor binding	+	0.6505	65.05%
Aromatase binding	+	0.6328	63.28%
PPAR gamma	+	0.8761	87.61%
Honey bee toxicity	-	0.8953	89.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.30%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.38%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.74%	94.73%
CHEMBL4208	P20618	Proteasome component C5	91.03%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.29%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.66%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.29%	96.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.80%	93.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.88%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.67%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.68%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.20%	96.00%

Plants that contains it

• Melicope semecarpifolia

Cross-Links

• PubChem: 85345557
• LOTUS: LTS0069144
• wikiData: Q105313328