Petchiate A

Details

• Internal ID: dfa4d56d-fa8a-4e97-a5c6-813618eeb27d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl (E)-3-[5-(hydroxymethyl)furan-2-yl]-4-oxopent-2-enoate
• InChI: InChI=1S/C12H14O5/c1-3-16-12(15)6-10(8(2)14)11-5-4-9(7-13)17-11/h4-6,13H,3,7H2,1-2H3/b10-6-
• InChI Key: RNXUXOBDUSSLDU-POHAHGRESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9584	95.84%
Caco-2	+	0.6671	66.71%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7929	79.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6024	60.24%
P-glycoprotein inhibitior	-	0.9294	92.94%
P-glycoprotein substrate	-	0.9229	92.29%
CYP3A4 substrate	-	0.5307	53.07%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.8372	83.72%
CYP2C9 inhibition	-	0.5976	59.76%
CYP2C19 inhibition	-	0.5998	59.98%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	+	0.5644	56.44%
CYP2C8 inhibition	-	0.6963	69.63%
CYP inhibitory promiscuity	-	0.5166	51.66%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8143	81.43%
Carcinogenicity (trinary)	Non-required	0.5584	55.84%
Eye corrosion	-	0.9396	93.96%
Eye irritation	+	0.5547	55.47%
Skin irritation	-	0.6628	66.28%
Skin corrosion	-	0.9036	90.36%
Ames mutagenesis	-	0.5370	53.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5972	59.72%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	-	0.5523	55.23%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6899	68.99%
Acute Oral Toxicity (c)	III	0.6560	65.60%
Estrogen receptor binding	-	0.6542	65.42%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.8150	81.50%
Glucocorticoid receptor binding	-	0.6323	63.23%
Aromatase binding	-	0.5748	57.48%
PPAR gamma	+	0.6271	62.71%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.7180	71.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.10%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.54%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.93%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.89%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.76%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.43%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.08%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.94%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	84.57%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.21%	90.24%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.22%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.02%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588085
• LOTUS: LTS0072765
• wikiData: Q105241902