6-ethyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one

Details

• Internal ID: 8dcf829b-7b05-45b3-aa43-cc22b80e1977
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 6-ethyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one
• SMILES (Canonical): CCC1C2=C(C3=C(CC(O3)C(C)(C)O)C=C2)C(=O)O1
• SMILES (Isomeric): CCC1C2=C(C3=C(CC(O3)C(C)(C)O)C=C2)C(=O)O1
• InChI: InChI=1S/C15H18O4/c1-4-10-9-6-5-8-7-11(15(2,3)17)19-13(8)12(9)14(16)18-10/h5-6,10-11,17H,4,7H2,1-3H3
• InChI Key: JQSYFSJXMAPSHH-UHFFFAOYSA-N
• Popularity: 0 references 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): 55.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.5661	56.61%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7260	72.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.8767	87.67%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8562	85.62%
P-glycoprotein inhibitior	-	0.8822	88.22%
P-glycoprotein substrate	-	0.8238	82.38%
CYP3A4 substrate	+	0.5545	55.45%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8209	82.09%
CYP3A4 inhibition	-	0.9097	90.97%
CYP2C9 inhibition	-	0.7864	78.64%
CYP2C19 inhibition	-	0.7131	71.31%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.6149	61.49%
CYP2C8 inhibition	-	0.5942	59.42%
CYP inhibitory promiscuity	-	0.8735	87.35%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9219	92.19%
Carcinogenicity (trinary)	Non-required	0.5185	51.85%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.7831	78.31%
Skin irritation	-	0.6948	69.48%
Skin corrosion	-	0.8892	88.92%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7167	71.67%
Micronuclear	-	0.6882	68.82%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	-	0.6258	62.58%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7906	79.06%
Acute Oral Toxicity (c)	III	0.5629	56.29%
Estrogen receptor binding	+	0.6778	67.78%
Androgen receptor binding	-	0.5228	52.28%
Thyroid receptor binding	-	0.5642	56.42%
Glucocorticoid receptor binding	+	0.5402	54.02%
Aromatase binding	-	0.8132	81.32%
PPAR gamma	+	0.8595	85.95%
Honey bee toxicity	-	0.9449	94.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9222	92.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.28%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.75%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.67%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.20%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.78%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.58%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.85%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.58%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.06%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.88%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.07%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74334055
• LOTUS: LTS0206849
• wikiData: Q104169787