Methyl 5-[5-(5,7-dibromohepta-4,6-dienoyl)furan-2-yl]-5-oxopentanoate

Details

• Internal ID: 6bcd39e3-7ef8-45c9-baad-822bfac7a47e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids
• IUPAC Name: methyl 5-[5-(5,7-dibromohepta-4,6-dienoyl)furan-2-yl]-5-oxopentanoate
• InChI: InChI=1S/C17H18Br2O5/c1-23-17(22)7-3-6-14(21)16-9-8-15(24-16)13(20)5-2-4-12(19)10-11-18/h4,8-11H,2-3,5-7H2,1H3
• InChI Key: IMRAOKDFTXXREU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈Br₂O₅
• Molecular Weight: 462.10 g/mol
• Exact Mass: 461.95005 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.96
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	-	0.7597	75.97%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6866	68.66%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8857	88.57%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5414	54.14%
P-glycoprotein inhibitior	-	0.5316	53.16%
P-glycoprotein substrate	-	0.7576	75.76%
CYP3A4 substrate	+	0.5524	55.24%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8365	83.65%
CYP3A4 inhibition	-	0.8941	89.41%
CYP2C9 inhibition	-	0.7771	77.71%
CYP2C19 inhibition	-	0.6173	61.73%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	+	0.5111	51.11%
CYP2C8 inhibition	+	0.5654	56.54%
CYP inhibitory promiscuity	-	0.6301	63.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7892	78.92%
Carcinogenicity (trinary)	Danger	0.4601	46.01%
Eye corrosion	-	0.8412	84.12%
Eye irritation	-	0.9319	93.19%
Skin irritation	-	0.6618	66.18%
Skin corrosion	-	0.8715	87.15%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7282	72.82%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.7235	72.35%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6921	69.21%
Acute Oral Toxicity (c)	III	0.7166	71.66%
Estrogen receptor binding	+	0.8253	82.53%
Androgen receptor binding	-	0.7544	75.44%
Thyroid receptor binding	-	0.5250	52.50%
Glucocorticoid receptor binding	+	0.8370	83.70%
Aromatase binding	+	0.6234	62.34%
PPAR gamma	+	0.7637	76.37%
Honey bee toxicity	-	0.7860	78.60%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9093	90.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.69%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.98%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.41%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.92%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.90%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.76%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.42%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75599674
• LOTUS: LTS0259831
• wikiData: Q105115885