1-(2,6-Dimethoxy-4-prop-2-enylphenoxy)-3-methylbut-3-en-2-ol

Details

• Internal ID: d3f6c4e3-e88e-4b41-8f54-6176f285da85
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 1-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-methylbut-3-en-2-ol
• SMILES (Canonical): CC(=C)C(COC1=C(C=C(C=C1OC)CC=C)OC)O
• SMILES (Isomeric): CC(=C)C(COC1=C(C=C(C=C1OC)CC=C)OC)O
• InChI: InChI=1S/C16H22O4/c1-6-7-12-8-14(18-4)16(15(9-12)19-5)20-10-13(17)11(2)3/h6,8-9,13,17H,1-2,7,10H2,3-5H3
• InChI Key: CQFZPEWAXNNTKG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.5862	58.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7475	74.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5063	50.63%
P-glycoprotein inhibitior	-	0.9116	91.16%
P-glycoprotein substrate	-	0.7773	77.73%
CYP3A4 substrate	-	0.5132	51.32%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.4564	45.64%
CYP3A4 inhibition	-	0.5182	51.82%
CYP2C9 inhibition	-	0.9040	90.40%
CYP2C19 inhibition	-	0.6139	61.39%
CYP2D6 inhibition	-	0.8729	87.29%
CYP1A2 inhibition	-	0.5654	56.54%
CYP2C8 inhibition	+	0.5321	53.21%
CYP inhibitory promiscuity	-	0.7392	73.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8435	84.35%
Carcinogenicity (trinary)	Non-required	0.7763	77.63%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.6373	63.73%
Skin irritation	-	0.6996	69.96%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6539	65.39%
Micronuclear	-	0.6790	67.90%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.5753	57.53%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7511	75.11%
Acute Oral Toxicity (c)	III	0.6239	62.39%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.8492	84.92%
Thyroid receptor binding	-	0.5090	50.90%
Glucocorticoid receptor binding	-	0.5832	58.32%
Aromatase binding	+	0.5581	55.81%
PPAR gamma	+	0.6440	64.40%
Honey bee toxicity	-	0.7848	78.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9364	93.64%

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	97.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.95%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.15%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.51%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.35%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.99%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.63%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.90%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.12%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.11%	89.62%
CHEMBL1255126	O15151	Protein Mdm4	80.51%	90.20%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.19%	89.50%

Plants that contains it

• Clausena lenis

Cross-Links

• PubChem: 162966145
• LOTUS: LTS0183236
• wikiData: Q104967969