(2S)-2-ethyl-6-[(E)-prop-1-enyl]furo[3,2-c]pyran-3,4-dione

Details

• Internal ID: 0ad326ab-5334-4693-8f63-32e8c373c179
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: (2S)-2-ethyl-6-[(E)-prop-1-enyl]furo[3,2-c]pyran-3,4-dione
• InChI: InChI=1S/C12H12O4/c1-3-5-7-6-9-10(12(14)15-7)11(13)8(4-2)16-9/h3,5-6,8H,4H2,1-2H3/b5-3+/t8-/m0/s1
• InChI Key: KDOLXLYJRKWVST-WGAJWPLOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.5542	55.42%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7406	74.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8834	88.34%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7950	79.50%
P-glycoprotein inhibitior	-	0.9403	94.03%
P-glycoprotein substrate	-	0.8402	84.02%
CYP3A4 substrate	-	0.5948	59.48%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.8644	86.44%
CYP3A4 inhibition	-	0.7848	78.48%
CYP2C9 inhibition	-	0.6822	68.22%
CYP2C19 inhibition	+	0.6123	61.23%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	-	0.5674	56.74%
CYP2C8 inhibition	-	0.8261	82.61%
CYP inhibitory promiscuity	-	0.6207	62.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4635	46.35%
Eye corrosion	-	0.9576	95.76%
Eye irritation	-	0.5061	50.61%
Skin irritation	-	0.6616	66.16%
Skin corrosion	-	0.8793	87.93%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5798	57.98%
Micronuclear	+	0.6018	60.18%
Hepatotoxicity	+	0.5626	56.26%
skin sensitisation	+	0.5176	51.76%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6417	64.17%
Acute Oral Toxicity (c)	III	0.4563	45.63%
Estrogen receptor binding	+	0.5447	54.47%
Androgen receptor binding	+	0.6486	64.86%
Thyroid receptor binding	-	0.8565	85.65%
Glucocorticoid receptor binding	-	0.7478	74.78%
Aromatase binding	-	0.6225	62.25%
PPAR gamma	+	0.6298	62.98%
Honey bee toxicity	-	0.8321	83.21%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9445	94.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.61%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.34%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.37%	94.80%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.73%	80.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.65%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 121493296
• LOTUS: LTS0076844
• wikiData: Q105139279