1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dimethoxy-3-methylbenzene

Details

• Internal ID: be002260-8152-4cb3-aaf7-ba4963a78958
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dimethoxy-3-methylbenzene
• InChI: InChI=1S/C19H28O2/c1-14(2)8-7-9-15(3)10-11-17-13-18(20-5)12-16(4)19(17)21-6/h8,10,12-13H,7,9,11H2,1-6H3/b15-10+
• InChI Key: QSRPGCXTLXTCGR-XNTDXEJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.25
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

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	+	0.9540	95.40%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8004	80.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9273	92.73%
OATP1B3 inhibitior	+	0.9242	92.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8021	80.21%
P-glycoprotein inhibitior	-	0.6897	68.97%
P-glycoprotein substrate	-	0.9295	92.95%
CYP3A4 substrate	-	0.5699	56.99%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	+	0.4393	43.93%
CYP3A4 inhibition	-	0.6737	67.37%
CYP2C9 inhibition	-	0.7909	79.09%
CYP2C19 inhibition	+	0.6648	66.48%
CYP2D6 inhibition	-	0.8706	87.06%
CYP1A2 inhibition	+	0.7234	72.34%
CYP2C8 inhibition	-	0.7938	79.38%
CYP inhibitory promiscuity	+	0.6964	69.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7103	71.03%
Carcinogenicity (trinary)	Non-required	0.6326	63.26%
Eye corrosion	-	0.9263	92.63%
Eye irritation	-	0.5171	51.71%
Skin irritation	-	0.6832	68.32%
Skin corrosion	-	0.9565	95.65%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8938	89.38%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5599	55.99%
skin sensitisation	+	0.6325	63.25%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5730	57.30%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.7749	77.49%
Acute Oral Toxicity (c)	III	0.7715	77.15%
Estrogen receptor binding	-	0.4780	47.80%
Androgen receptor binding	-	0.7124	71.24%
Thyroid receptor binding	+	0.5812	58.12%
Glucocorticoid receptor binding	-	0.5431	54.31%
Aromatase binding	-	0.7204	72.04%
PPAR gamma	+	0.6895	68.95%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9968	99.68%

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	96.89%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.22%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	90.98%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.42%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.38%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.11%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.09%	92.68%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.35%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.95%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.99%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.14%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426764
• LOTUS: LTS0141728
• wikiData: Q105227278