Emefuran D

Details

• Internal ID: 5a22a541-db75-45fa-b8d5-20ab2bfbdb66
• Taxonomy: Organoheterocyclic compounds > Isocoumarans
• IUPAC Name: 2-[4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]acetic acid
• SMILES (Canonical): CC(=CCC1=C2C(OCC2=C(C=C1)O)CC(=O)O)C
• SMILES (Isomeric): CC(=CCC1=C2C(OCC2=C(C=C1)O)CC(=O)O)C
• InChI: InChI=1S/C15H18O4/c1-9(2)3-4-10-5-6-12(16)11-8-19-13(15(10)11)7-14(17)18/h3,5-6,13,16H,4,7-8H2,1-2H3,(H,17,18)
• InChI Key: JHMOWWRDIQXHCN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.5089	50.89%
Blood Brain Barrier	+	0.5928	59.28%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8537	85.37%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7949	79.49%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.7924	79.24%
CYP3A4 substrate	-	0.5430	54.30%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8130	81.30%
CYP3A4 inhibition	-	0.5924	59.24%
CYP2C9 inhibition	-	0.7522	75.22%
CYP2C19 inhibition	-	0.5140	51.40%
CYP2D6 inhibition	-	0.6874	68.74%
CYP1A2 inhibition	+	0.7632	76.32%
CYP2C8 inhibition	-	0.8375	83.75%
CYP inhibitory promiscuity	-	0.5819	58.19%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.9830	98.30%
Eye irritation	+	0.7740	77.40%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4638	46.38%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6148	61.48%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7798	77.98%
Acute Oral Toxicity (c)	III	0.4657	46.57%
Estrogen receptor binding	-	0.6211	62.11%
Androgen receptor binding	+	0.5472	54.72%
Thyroid receptor binding	-	0.6173	61.73%
Glucocorticoid receptor binding	+	0.7574	75.74%
Aromatase binding	-	0.7134	71.34%
PPAR gamma	+	0.7498	74.98%
Honey bee toxicity	-	0.9215	92.15%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9928	99.28%

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	98.86%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.80%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.06%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.89%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.98%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	81.11%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589365
• LOTUS: LTS0155192
• wikiData: Q104169540