4-Allyl-2-methoxy-6-(3-methyl-2-butenyl) phenol

Details

• Internal ID: 711ffa66-1fa7-40a5-9789-cd6b048bd80b
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-methoxy-6-(3-methylbut-2-enyl)-4-prop-2-enylphenol
• InChI: InChI=1S/C15H20O2/c1-5-6-12-9-13(8-7-11(2)3)15(16)14(10-12)17-4/h5,7,9-10,16H,1,6,8H2,2-4H3
• InChI Key: DMTXIGDETOUISX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7407	74.07%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7891	78.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5930	59.30%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.7949	79.49%
CYP3A4 substrate	-	0.5212	52.12%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	+	0.4334	43.34%
CYP3A4 inhibition	-	0.7218	72.18%
CYP2C9 inhibition	-	0.7122	71.22%
CYP2C19 inhibition	+	0.5934	59.34%
CYP2D6 inhibition	-	0.8221	82.21%
CYP1A2 inhibition	-	0.5276	52.76%
CYP2C8 inhibition	+	0.6456	64.56%
CYP inhibitory promiscuity	+	0.5622	56.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7591	75.91%
Carcinogenicity (trinary)	Non-required	0.7378	73.78%
Eye corrosion	-	0.8883	88.83%
Eye irritation	+	0.9444	94.44%
Skin irritation	-	0.6090	60.90%
Skin corrosion	-	0.8057	80.57%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3781	37.81%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.6879	68.79%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6352	63.52%
Acute Oral Toxicity (c)	III	0.8370	83.70%
Estrogen receptor binding	+	0.8736	87.36%
Androgen receptor binding	-	0.7241	72.41%
Thyroid receptor binding	-	0.5595	55.95%
Glucocorticoid receptor binding	+	0.5653	56.53%
Aromatase binding	+	0.5346	53.46%
PPAR gamma	+	0.6665	66.65%
Honey bee toxicity	-	0.8131	81.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9912	99.12%

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	98.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.82%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.34%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.36%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	88.56%	90.20%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.68%	95.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.56%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.50%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	84.31%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.64%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.87%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.47%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86227778
• LOTUS: LTS0043914
• wikiData: Q104985321