Methyl 4-methoxy-3,5-bis(3-methylbut-2-enyl)benzoate

Details

• Internal ID: 86c57f81-812e-45f1-adcf-f2a082a84efd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: methyl 4-methoxy-3,5-bis(3-methylbut-2-enyl)benzoate
• SMILES (Canonical): CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)C(=O)OC)C
• SMILES (Isomeric): CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)C(=O)OC)C
• InChI: InChI=1S/C19H26O3/c1-13(2)7-9-15-11-17(19(20)22-6)12-16(18(15)21-5)10-8-14(3)4/h7-8,11-12H,9-10H2,1-6H3
• InChI Key: CRGOSXIBLRLPSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.9289	92.89%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8881	88.81%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6702	67.02%
P-glycoprotein inhibitior	-	0.6568	65.68%
P-glycoprotein substrate	-	0.9255	92.55%
CYP3A4 substrate	-	0.6150	61.50%
CYP2C9 substrate	-	0.6216	62.16%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	-	0.8649	86.49%
CYP2C9 inhibition	-	0.7284	72.84%
CYP2C19 inhibition	+	0.6243	62.43%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.5371	53.71%
CYP2C8 inhibition	-	0.8191	81.91%
CYP inhibitory promiscuity	+	0.7189	71.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6593	65.93%
Carcinogenicity (trinary)	Non-required	0.6753	67.53%
Eye corrosion	-	0.9475	94.75%
Eye irritation	+	0.8331	83.31%
Skin irritation	-	0.6956	69.56%
Skin corrosion	-	0.9872	98.72%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7537	75.37%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6773	67.73%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6270	62.70%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.7029	70.29%
Acute Oral Toxicity (c)	III	0.8192	81.92%
Estrogen receptor binding	+	0.6482	64.82%
Androgen receptor binding	-	0.7155	71.55%
Thyroid receptor binding	-	0.5195	51.95%
Glucocorticoid receptor binding	+	0.6049	60.49%
Aromatase binding	+	0.5729	57.29%
PPAR gamma	+	0.7482	74.82%
Honey bee toxicity	-	0.9504	95.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9974	99.74%

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	95.91%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.83%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.78%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.84%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	88.14%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.69%	96.95%
CHEMBL4208	P20618	Proteasome component C5	84.71%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.25%	90.17%
CHEMBL2535	P11166	Glucose transporter	84.17%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.13%	91.07%
CHEMBL2581	P07339	Cathepsin D	81.87%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.00%	94.33%

Plants that contains it

• Piper aduncum

Cross-Links

• PubChem: 53736091
• LOTUS: LTS0212376
• wikiData: Q104968529