methyl (Z)-4-(4-methoxyphenyl)but-3-enoate

Details

• Internal ID: 14a97677-c9ab-4fa5-a2e7-c17d8f924f4e
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: methyl (Z)-4-(4-methoxyphenyl)but-3-enoate
• SMILES (Canonical): COC1=CC=C(C=C1)C=CCC(=O)OC
• SMILES (Isomeric): COC1=CC=C(C=C1)/C=C\CC(=O)OC
• InChI: InChI=1S/C12H14O3/c1-14-11-8-6-10(7-9-11)4-3-5-12(13)15-2/h3-4,6-9H,5H2,1-2H3/b4-3-
• InChI Key: ULQOIGCAIFTTRT-ARJAWSKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

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	+	0.9534	95.34%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8590	85.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7055	70.55%
P-glycoprotein inhibitior	-	0.9769	97.69%
P-glycoprotein substrate	-	0.9758	97.58%
CYP3A4 substrate	-	0.6108	61.08%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7917	79.17%
CYP3A4 inhibition	-	0.9070	90.70%
CYP2C9 inhibition	-	0.9696	96.96%
CYP2C19 inhibition	-	0.7703	77.03%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	+	0.5334	53.34%
CYP2C8 inhibition	-	0.8966	89.66%
CYP inhibitory promiscuity	-	0.6825	68.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6034	60.34%
Carcinogenicity (trinary)	Non-required	0.6897	68.97%
Eye corrosion	-	0.6407	64.07%
Eye irritation	+	0.9787	97.87%
Skin irritation	-	0.5272	52.72%
Skin corrosion	-	0.9896	98.96%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4621	46.21%
Micronuclear	-	0.7482	74.82%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.6876	68.76%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.5608	56.08%
Acute Oral Toxicity (c)	III	0.7967	79.67%
Estrogen receptor binding	-	0.7710	77.10%
Androgen receptor binding	+	0.6455	64.55%
Thyroid receptor binding	-	0.7903	79.03%
Glucocorticoid receptor binding	-	0.5392	53.92%
Aromatase binding	+	0.5748	57.48%
PPAR gamma	-	0.8133	81.33%
Honey bee toxicity	-	0.9759	97.59%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9399	93.99%

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	95.13%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.95%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.28%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.37%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.78%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.06%	90.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.58%	87.67%

Plants that contains it

• Kaempferia galanga

Cross-Links

• PubChem: 5317257
• NPASS: NPC22459