[3,5-Dimethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl 2-methylbut-2-enoate

Details

• Internal ID: 763b7d38-5940-4c57-98a6-f9632d1ae811
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=CC(=C(C(=C1)OC)OCC=C(C)C)OC
• SMILES (Isomeric): CC=C(C)C(=O)OCC1=CC(=C(C(=C1)OC)OCC=C(C)C)OC
• InChI: InChI=1S/C19H26O5/c1-7-14(4)19(20)24-12-15-10-16(21-5)18(17(11-15)22-6)23-9-8-13(2)3/h7-8,10-11H,9,12H2,1-6H3
• InChI Key: NWWWVLOLZVFKDF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8448	84.48%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8395	83.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8930	89.30%
P-glycoprotein inhibitior	-	0.4640	46.40%
P-glycoprotein substrate	-	0.8454	84.54%
CYP3A4 substrate	+	0.5474	54.74%
CYP2C9 substrate	-	0.6230	62.30%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.8266	82.66%
CYP2C9 inhibition	-	0.7226	72.26%
CYP2C19 inhibition	+	0.6301	63.01%
CYP2D6 inhibition	-	0.8882	88.82%
CYP1A2 inhibition	+	0.6737	67.37%
CYP2C8 inhibition	+	0.6375	63.75%
CYP inhibitory promiscuity	+	0.5739	57.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7188	71.88%
Carcinogenicity (trinary)	Non-required	0.6417	64.17%
Eye corrosion	-	0.9743	97.43%
Eye irritation	+	0.6008	60.08%
Skin irritation	-	0.8118	81.18%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7899	78.99%
Micronuclear	-	0.6945	69.45%
Hepatotoxicity	+	0.5775	57.75%
skin sensitisation	-	0.5618	56.18%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4725	47.25%
Acute Oral Toxicity (c)	III	0.7089	70.89%
Estrogen receptor binding	+	0.8246	82.46%
Androgen receptor binding	-	0.6894	68.94%
Thyroid receptor binding	+	0.6800	68.00%
Glucocorticoid receptor binding	+	0.5684	56.84%
Aromatase binding	+	0.5396	53.96%
PPAR gamma	+	0.6415	64.15%
Honey bee toxicity	-	0.8531	85.31%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9898	98.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.51%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.02%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.97%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.13%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.81%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.65%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.03%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.01%	91.07%

Plants that contains it

• Erechtites hieraciifolius

Cross-Links

• PubChem: 162886530
• LOTUS: LTS0054814
• wikiData: Q105186847