(5R)-5-[(1E,3R)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one

Details

• Internal ID: 1586c1a7-321c-40b1-bbbc-f0785f1d6956
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5R)-5-[(1E,3R)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
• InChI: InChI=1S/C15H22Br2O3/c1-19-12(6-4-2-3-5-7-14(16)17)8-9-13-10-11-15(18)20-13/h7-9,12-13H,2-6,10-11H2,1H3/b9-8+/t12-,13+/m1/s1
• InChI Key: VKOGIGKSQGLZNY-VSONXHSHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂Br₂O₃
• Molecular Weight: 410.14 g/mol
• Exact Mass: 409.99152 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.5890	58.90%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6077	60.77%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8819	88.19%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.5924	59.24%
P-glycoprotein inhibitior	-	0.7942	79.42%
P-glycoprotein substrate	-	0.7380	73.80%
CYP3A4 substrate	+	0.6245	62.45%
CYP2C9 substrate	-	0.8106	81.06%
CYP2D6 substrate	-	0.8401	84.01%
CYP3A4 inhibition	-	0.8146	81.46%
CYP2C9 inhibition	-	0.8063	80.63%
CYP2C19 inhibition	-	0.6766	67.66%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.6643	66.43%
CYP2C8 inhibition	-	0.8340	83.40%
CYP inhibitory promiscuity	-	0.7079	70.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8487	84.87%
Carcinogenicity (trinary)	Non-required	0.5202	52.02%
Eye corrosion	-	0.8061	80.61%
Eye irritation	-	0.8049	80.49%
Skin irritation	-	0.6775	67.75%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6959	69.59%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7482	74.82%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7068	70.68%
Acute Oral Toxicity (c)	III	0.7046	70.46%
Estrogen receptor binding	+	0.5611	56.11%
Androgen receptor binding	-	0.8257	82.57%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6767	67.67%
Aromatase binding	-	0.7710	77.10%
PPAR gamma	+	0.5464	54.64%
Honey bee toxicity	-	0.8496	84.96%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5076	50.76%
Fish aquatic toxicity	+	0.9355	93.55%

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	96.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.00%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.79%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.32%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.22%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.64%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.22%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.81%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.39%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.36%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.35%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.80%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.39%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51002891
• LOTUS: LTS0141447
• wikiData: Q105287951