(1S,3S,4R,6R,8S,10S)-4-bromo-3-ethyl-10-hydroperoxy-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane

Details

• Internal ID: 83be7c13-bc37-4b4e-8328-df7bc8f34a25
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: (1S,3S,4R,6R,8S,10S)-4-bromo-3-ethyl-10-hydroperoxy-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
• InChI: InChI=1S/C15H21BrO4/c1-3-5-6-7-12-14-9-15(20-17)13(19-12)8-10(16)11(4-2)18-14/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13-,14+,15+/m1/s1
• InChI Key: LKCIGYCRLQLMBC-BJZZAQRHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁BrO₄
• Molecular Weight: 345.23 g/mol
• Exact Mass: 344.06232 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9208	92.08%
Caco-2	-	0.5499	54.99%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4419	44.19%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8496	84.96%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8799	87.99%
P-glycoprotein inhibitior	-	0.9011	90.11%
P-glycoprotein substrate	-	0.8543	85.43%
CYP3A4 substrate	+	0.5449	54.49%
CYP2C9 substrate	+	0.6070	60.70%
CYP2D6 substrate	-	0.7988	79.88%
CYP3A4 inhibition	-	0.6379	63.79%
CYP2C9 inhibition	-	0.7517	75.17%
CYP2C19 inhibition	-	0.6089	60.89%
CYP2D6 inhibition	-	0.8770	87.70%
CYP1A2 inhibition	-	0.7016	70.16%
CYP2C8 inhibition	-	0.6724	67.24%
CYP inhibitory promiscuity	-	0.5508	55.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8532	85.32%
Carcinogenicity (trinary)	Non-required	0.4321	43.21%
Eye corrosion	-	0.9651	96.51%
Eye irritation	-	0.9919	99.19%
Skin irritation	-	0.7265	72.65%
Skin corrosion	-	0.9007	90.07%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3952	39.52%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.5804	58.04%
skin sensitisation	-	0.7720	77.20%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6183	61.83%
Acute Oral Toxicity (c)	III	0.5034	50.34%
Estrogen receptor binding	+	0.6766	67.66%
Androgen receptor binding	-	0.6676	66.76%
Thyroid receptor binding	+	0.5825	58.25%
Glucocorticoid receptor binding	+	0.6868	68.68%
Aromatase binding	+	0.5477	54.77%
PPAR gamma	+	0.5756	57.56%
Honey bee toxicity	-	0.8273	82.73%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9302	93.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.54%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.04%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.18%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.79%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.51%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.66%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	80.61%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163193126
• LOTUS: LTS0241575
• wikiData: Q105152976