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

Details

• Internal ID: 9eeb6684-5358-45d5-ad9e-513e2d4f6cc1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: (E)-1-(2,3,4,6-tetramethoxyphenyl)pent-2-en-1-one
• InChI: InChI=1S/C15H20O5/c1-6-7-8-10(16)13-11(17-2)9-12(18-3)14(19-4)15(13)20-5/h7-9H,6H2,1-5H3/b8-7+
• InChI Key: RYRKUNYBSFWRGO-BQYQJAHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.9071	90.71%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8171	81.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8794	87.94%
OATP1B3 inhibitior	+	0.9834	98.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4845	48.45%
P-glycoprotein inhibitior	-	0.7982	79.82%
P-glycoprotein substrate	-	0.8828	88.28%
CYP3A4 substrate	-	0.6092	60.92%
CYP2C9 substrate	-	0.7746	77.46%
CYP2D6 substrate	-	0.8255	82.55%
CYP3A4 inhibition	-	0.6818	68.18%
CYP2C9 inhibition	-	0.9313	93.13%
CYP2C19 inhibition	+	0.5304	53.04%
CYP2D6 inhibition	-	0.9039	90.39%
CYP1A2 inhibition	+	0.6605	66.05%
CYP2C8 inhibition	+	0.5214	52.14%
CYP inhibitory promiscuity	+	0.7189	71.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7786	77.86%
Carcinogenicity (trinary)	Non-required	0.6015	60.15%
Eye corrosion	-	0.6794	67.94%
Eye irritation	+	0.7443	74.43%
Skin irritation	-	0.7427	74.27%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5708	57.08%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.6533	65.33%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.7759	77.59%
Acute Oral Toxicity (c)	III	0.7156	71.56%
Estrogen receptor binding	+	0.7804	78.04%
Androgen receptor binding	-	0.6377	63.77%
Thyroid receptor binding	+	0.6577	65.77%
Glucocorticoid receptor binding	+	0.6722	67.22%
Aromatase binding	+	0.7231	72.31%
PPAR gamma	+	0.6207	62.07%
Honey bee toxicity	-	0.9537	95.37%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9645	96.45%

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	96.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.89%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.47%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.27%	96.95%
CHEMBL4208	P20618	Proteasome component C5	87.63%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.63%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.85%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.67%	97.21%

Plants that contains it

• Arachniodes nigrospinosa

Cross-Links

• PubChem: 129710539
• LOTUS: LTS0040269
• wikiData: Q105247999