1,5-dimethoxy-3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene

Details

• Internal ID: 3a8c3266-cc99-4da7-b37c-17f586b45177
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,5-dimethoxy-3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
• InChI: InChI=1S/C24H36O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-23-21(5)16-22(25-6)17-24(23)26-7/h10,12,14,16-17H,8-9,11,13,15H2,1-7H3/b19-12+,20-14+
• InChI Key: CDVBDSFNLFHWSH-LCAIAVFMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₂
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.271530387 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.97
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

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	+	0.8678	86.78%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7934	79.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9116	91.16%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8528	85.28%
P-glycoprotein inhibitior	+	0.8837	88.37%
P-glycoprotein substrate	-	0.8849	88.49%
CYP3A4 substrate	-	0.5297	52.97%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	+	0.4393	43.93%
CYP3A4 inhibition	-	0.7217	72.17%
CYP2C9 inhibition	-	0.7987	79.87%
CYP2C19 inhibition	+	0.6805	68.05%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	+	0.7635	76.35%
CYP2C8 inhibition	-	0.7066	70.66%
CYP inhibitory promiscuity	+	0.6831	68.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7103	71.03%
Carcinogenicity (trinary)	Non-required	0.6373	63.73%
Eye corrosion	-	0.9260	92.60%
Eye irritation	-	0.8742	87.42%
Skin irritation	-	0.6908	69.08%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9414	94.14%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5953	59.53%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.7847	78.47%
Acute Oral Toxicity (c)	III	0.7442	74.42%
Estrogen receptor binding	+	0.5645	56.45%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7799	77.99%
Glucocorticoid receptor binding	+	0.5700	57.00%
Aromatase binding	+	0.5585	55.85%
PPAR gamma	+	0.7132	71.32%
Honey bee toxicity	-	0.8505	85.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.58%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.26%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.30%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.09%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.53%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.89%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.80%	96.00%
CHEMBL4208	P20618	Proteasome component C5	87.99%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.91%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.20%	91.07%
CHEMBL2581	P07339	Cathepsin D	83.67%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.35%	97.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.06%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10808214
• LOTUS: LTS0269318
• wikiData: Q104955225