Emefuranone AB

Details

• Internal ID: d63e4740-60c8-4781-94a8-a51b0a507e9d
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 2-[4-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1H-2-benzofuran-1-yl]acetic acid
• InChI: InChI=1S/C15H16O5/c1-8(2)3-4-9-5-6-10(16)14-13(9)11(7-12(17)18)20-15(14)19/h3,5-6,11,16H,4,7H2,1-2H3,(H,17,18)
• InChI Key: SGANRXIOFBZJJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.5280	52.80%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7952	79.52%
OATP2B1 inhibitior	-	0.7230	72.30%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7070	70.70%
P-glycoprotein inhibitior	-	0.9240	92.40%
P-glycoprotein substrate	-	0.8344	83.44%
CYP3A4 substrate	-	0.5482	54.82%
CYP2C9 substrate	-	0.6012	60.12%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.7783	77.83%
CYP2C9 inhibition	-	0.5102	51.02%
CYP2C19 inhibition	-	0.5638	56.38%
CYP2D6 inhibition	-	0.7845	78.45%
CYP1A2 inhibition	+	0.5286	52.86%
CYP2C8 inhibition	-	0.8396	83.96%
CYP inhibitory promiscuity	-	0.6446	64.46%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.8844	88.44%
Carcinogenicity (trinary)	Non-required	0.5926	59.26%
Eye corrosion	-	0.9725	97.25%
Eye irritation	+	0.7291	72.91%
Skin irritation	-	0.6867	68.67%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6318	63.18%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.5664	56.64%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4678	46.78%
Acute Oral Toxicity (c)	III	0.4960	49.60%
Estrogen receptor binding	-	0.4947	49.47%
Androgen receptor binding	+	0.7004	70.04%
Thyroid receptor binding	-	0.7109	71.09%
Glucocorticoid receptor binding	+	0.7981	79.81%
Aromatase binding	-	0.6300	63.00%
PPAR gamma	+	0.7929	79.29%
Honey bee toxicity	-	0.9258	92.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9887	98.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.53%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	88.42%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.30%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.25%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589369
• LOTUS: LTS0193607
• wikiData: Q104197262