1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone

Details

• Internal ID: 92111bec-7cf0-426e-a215-07b928351c9c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
• InChI: InChI=1S/C23H32O4/c1-15(2)8-7-9-17(5)12-13-27-23-19(11-10-16(3)4)20(25)14-21(26)22(23)18(6)24/h8,10,12,14,25-26H,7,9,11,13H2,1-6H3/b17-12+
• InChI Key: DNGVXKIUIXFMKL-SFQUDFHCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.88
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.5473	54.73%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9143	91.43%
OATP2B1 inhibitior	-	0.7154	71.54%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9046	90.46%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6317	63.17%
BSEP inhibitior	+	0.7025	70.25%
P-glycoprotein inhibitior	-	0.4709	47.09%
P-glycoprotein substrate	-	0.8704	87.04%
CYP3A4 substrate	+	0.5121	51.21%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7946	79.46%
CYP3A4 inhibition	+	0.6656	66.56%
CYP2C9 inhibition	+	0.6484	64.84%
CYP2C19 inhibition	+	0.6746	67.46%
CYP2D6 inhibition	-	0.7465	74.65%
CYP1A2 inhibition	+	0.8998	89.98%
CYP2C8 inhibition	-	0.6678	66.78%
CYP inhibitory promiscuity	+	0.5616	56.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8050	80.50%
Carcinogenicity (trinary)	Non-required	0.7179	71.79%
Eye corrosion	-	0.9873	98.73%
Eye irritation	+	0.5415	54.15%
Skin irritation	-	0.8008	80.08%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7859	78.59%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5668	56.68%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7211	72.11%
Acute Oral Toxicity (c)	III	0.6214	62.14%
Estrogen receptor binding	+	0.8349	83.49%
Androgen receptor binding	-	0.4820	48.20%
Thyroid receptor binding	+	0.6205	62.05%
Glucocorticoid receptor binding	+	0.7514	75.14%
Aromatase binding	+	0.6190	61.90%
PPAR gamma	+	0.8712	87.12%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
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	97.53%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.52%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.47%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.61%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.01%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.81%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.73%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.66%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.30%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.39%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.92%	89.34%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.84%	93.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.48%	99.15%

Plants that contains it

• Melicope lunu-ankenda

Cross-Links

• PubChem: 14466254
• LOTUS: LTS0107694
• wikiData: Q104985550