(1R,3S,5S,6E,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene

Details

• Internal ID: 08ccc2c9-39c9-41c8-af08-02db125b2e12
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (1R,3S,5S,6E,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene
• InChI: InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2+/t3?,10-,11+,12-,13+,14-,15+/m0/s1
• InChI Key: OHWBWBOWCXAQRI-ZJCXNPTFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉Br₂ClO₂
• Molecular Weight: 426.57 g/mol
• Exact Mass: 425.94198 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5686	56.86%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5169	51.69%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8457	84.57%
P-glycoprotein inhibitior	-	0.8559	85.59%
P-glycoprotein substrate	-	0.7346	73.46%
CYP3A4 substrate	+	0.5843	58.43%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.7861	78.61%
CYP3A4 inhibition	-	0.9393	93.93%
CYP2C9 inhibition	-	0.7093	70.93%
CYP2C19 inhibition	-	0.5264	52.64%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.5364	53.64%
CYP2C8 inhibition	-	0.6277	62.77%
CYP inhibitory promiscuity	-	0.5895	58.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6364	63.64%
Carcinogenicity (trinary)	Non-required	0.4130	41.30%
Eye corrosion	-	0.7595	75.95%
Eye irritation	-	0.9818	98.18%
Skin irritation	-	0.6165	61.65%
Skin corrosion	-	0.8236	82.36%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6472	64.72%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6452	64.52%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7677	76.77%
Acute Oral Toxicity (c)	III	0.5584	55.84%
Estrogen receptor binding	+	0.6104	61.04%
Androgen receptor binding	-	0.7376	73.76%
Thyroid receptor binding	-	0.5360	53.60%
Glucocorticoid receptor binding	+	0.6360	63.60%
Aromatase binding	-	0.5243	52.43%
PPAR gamma	+	0.6262	62.62%
Honey bee toxicity	+	0.5423	54.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.8094	80.94%

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	92.77%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	91.94%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.39%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	89.33%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	87.28%	92.51%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.76%	89.34%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.78%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	81.19%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.98%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.85%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14804096
• LOTUS: LTS0219248
• wikiData: Q105192336