(4-Methoxy-5-methyl-2-prop-1-en-2-ylphenyl) 3-methylbutanoate

Details

• Internal ID: 7e01456b-a831-4466-b983-e5645db4c67e
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (4-methoxy-5-methyl-2-prop-1-en-2-ylphenyl) 3-methylbutanoate
• SMILES (Canonical): CC1=CC(=C(C=C1OC)C(=C)C)OC(=O)CC(C)C
• SMILES (Isomeric): CC1=CC(=C(C=C1OC)C(=C)C)OC(=O)CC(C)C
• InChI: InChI=1S/C16H22O3/c1-10(2)7-16(17)19-15-8-12(5)14(18-6)9-13(15)11(3)4/h8-10H,3,7H2,1-2,4-6H3
• InChI Key: OGWHRYMJSCJYKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8648	86.48%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8746	87.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6801	68.01%
P-glycoprotein inhibitior	-	0.8491	84.91%
P-glycoprotein substrate	-	0.7710	77.10%
CYP3A4 substrate	-	0.5737	57.37%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8340	83.40%
CYP3A4 inhibition	-	0.6569	65.69%
CYP2C9 inhibition	-	0.7582	75.82%
CYP2C19 inhibition	+	0.5762	57.62%
CYP2D6 inhibition	-	0.8980	89.80%
CYP1A2 inhibition	+	0.5520	55.20%
CYP2C8 inhibition	-	0.8797	87.97%
CYP inhibitory promiscuity	+	0.5958	59.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6493	64.93%
Carcinogenicity (trinary)	Non-required	0.5980	59.80%
Eye corrosion	-	0.9101	91.01%
Eye irritation	+	0.8061	80.61%
Skin irritation	-	0.8235	82.35%
Skin corrosion	-	0.9864	98.64%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6370	63.70%
Micronuclear	-	0.7526	75.26%
Hepatotoxicity	+	0.6909	69.09%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.5827	58.27%
Acute Oral Toxicity (c)	III	0.6195	61.95%
Estrogen receptor binding	-	0.5797	57.97%
Androgen receptor binding	-	0.6956	69.56%
Thyroid receptor binding	-	0.5487	54.87%
Glucocorticoid receptor binding	-	0.7359	73.59%
Aromatase binding	+	0.6740	67.40%
PPAR gamma	-	0.7029	70.29%
Honey bee toxicity	-	0.8111	81.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	96.13%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.77%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.90%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	91.38%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.33%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.82%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.70%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.00%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.11%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.60%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	85.92%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%

Plants that contains it

• Iphiona mucronata

Cross-Links

• PubChem: 163071454
• LOTUS: LTS0144144
• wikiData: Q105191897