(E)-1-(2,3,4,6-tetramethoxyphenyl)but-2-en-1-one

Details

• Internal ID: a53bcc10-afc8-4f4b-aaea-4b458b067cc9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: (E)-1-(2,3,4,6-tetramethoxyphenyl)but-2-en-1-one
• InChI: InChI=1S/C14H18O5/c1-6-7-9(15)12-10(16-2)8-11(17-3)13(18-4)14(12)19-5/h6-8H,1-5H3/b7-6+
• InChI Key: JSNCNDBMMDPHDI-VOTSOKGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 5
• 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	+	0.9957	99.57%
Caco-2	+	0.8690	86.90%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7925	79.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8803	88.03%
OATP1B3 inhibitior	+	0.9875	98.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6248	62.48%
P-glycoprotein inhibitior	-	0.8510	85.10%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	-	0.6143	61.43%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	-	0.5513	55.13%
CYP2C9 inhibition	-	0.9850	98.50%
CYP2C19 inhibition	-	0.6199	61.99%
CYP2D6 inhibition	-	0.9537	95.37%
CYP1A2 inhibition	+	0.6673	66.73%
CYP2C8 inhibition	-	0.5778	57.78%
CYP inhibitory promiscuity	+	0.5633	56.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7914	79.14%
Carcinogenicity (trinary)	Non-required	0.5944	59.44%
Eye corrosion	+	0.5236	52.36%
Eye irritation	+	0.8834	88.34%
Skin irritation	-	0.6292	62.92%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4693	46.93%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.7988	79.88%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.5708	57.08%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	+	0.7257	72.57%
Androgen receptor binding	-	0.6653	66.53%
Thyroid receptor binding	+	0.5742	57.42%
Glucocorticoid receptor binding	+	0.5400	54.00%
Aromatase binding	+	0.6065	60.65%
PPAR gamma	-	0.5631	56.31%
Honey bee toxicity	-	0.9071	90.71%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9521	95.21%

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	94.40%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.91%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.87%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.75%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.68%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.70%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.61%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.60%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.32%	96.00%
CHEMBL2535	P11166	Glucose transporter	83.28%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	81.10%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.10%	95.50%

Plants that contains it

• Arachniodes nigrospinosa

Cross-Links

• PubChem: 129835996
• LOTUS: LTS0046092
• wikiData: Q105134463