3-Methyl-4-oct-1-enylfuran-2,5-dione

Details

• Internal ID: bef7913b-e5ad-4145-af98-e99e0f7d694a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-methyl-4-oct-1-enylfuran-2,5-dione
• SMILES (Canonical): CCCCCCC=CC1=C(C(=O)OC1=O)C
• SMILES (Isomeric): CCCCCCC=CC1=C(C(=O)OC1=O)C
• InChI: InChI=1S/C13H18O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h8-9H,3-7H2,1-2H3
• InChI Key: CHGNHJANWFHRHG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.8498	84.98%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5962	59.62%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8082	80.82%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8172	81.72%
P-glycoprotein inhibitior	-	0.9535	95.35%
P-glycoprotein substrate	-	0.9235	92.35%
CYP3A4 substrate	-	0.5479	54.79%
CYP2C9 substrate	+	0.5862	58.62%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.8417	84.17%
CYP2C9 inhibition	-	0.8124	81.24%
CYP2C19 inhibition	-	0.6714	67.14%
CYP2D6 inhibition	-	0.8964	89.64%
CYP1A2 inhibition	+	0.5483	54.83%
CYP2C8 inhibition	-	0.8695	86.95%
CYP inhibitory promiscuity	-	0.7507	75.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6249	62.49%
Eye corrosion	-	0.8104	81.04%
Eye irritation	+	0.7967	79.67%
Skin irritation	+	0.6861	68.61%
Skin corrosion	-	0.8500	85.00%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6774	67.74%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6016	60.16%
skin sensitisation	-	0.6929	69.29%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5461	54.61%
Acute Oral Toxicity (c)	III	0.7282	72.82%
Estrogen receptor binding	-	0.8212	82.12%
Androgen receptor binding	-	0.6059	60.59%
Thyroid receptor binding	-	0.7637	76.37%
Glucocorticoid receptor binding	-	0.6609	66.09%
Aromatase binding	-	0.5564	55.64%
PPAR gamma	-	0.6443	64.43%
Honey bee toxicity	-	0.9774	97.74%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8353	83.53%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.43%	89.63%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.11%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.83%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.04%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.37%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	83.73%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.56%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.39%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.83%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.43%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.46%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.34%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73069148
• LOTUS: LTS0106402
• wikiData: Q103817743