(1R,2S,4R,5S,6S,8S,10S,11R)-2,11-dibromo-8-(3-bromopropa-1,2-dienyl)-5-chloro-6-methyl-7,13,14-trioxatricyclo[8.2.1.11,4]tetradecane

Details

• Internal ID: 3e5d66fa-efaa-4649-9f04-b4f79be151c5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1R,2S,4R,5S,6S,8S,10S,11R)-2,11-dibromo-8-(3-bromopropa-1,2-dienyl)-5-chloro-6-methyl-7,13,14-trioxatricyclo[8.2.1.11,4]tetradecane
• InChI: InChI=1S/C15H18Br3ClO3/c1-8-14(19)12-6-13(18)15(22-12)7-10(17)11(21-15)5-9(20-8)3-2-4-16/h3-4,8-14H,5-7H2,1H3/t2?,8-,9+,10+,11-,12+,13-,14-,15-/m0/s1
• InChI Key: HBWBZLIUYQATOL-HCTRIYBYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈Br₃ClO₃
• Molecular Weight: 521.50 g/mol
• Exact Mass: 519.84741 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 3
• 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	+	0.9928	99.28%
Caco-2	+	0.4905	49.05%
Blood Brain Barrier	+	0.8271	82.71%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4534	45.34%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7334	73.34%
P-glycoprotein inhibitior	-	0.8467	84.67%
P-glycoprotein substrate	-	0.7689	76.89%
CYP3A4 substrate	+	0.6343	63.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8096	80.96%
CYP3A4 inhibition	-	0.9185	91.85%
CYP2C9 inhibition	-	0.7299	72.99%
CYP2C19 inhibition	-	0.6633	66.33%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.6893	68.93%
CYP2C8 inhibition	-	0.6804	68.04%
CYP inhibitory promiscuity	-	0.6773	67.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6952	69.52%
Carcinogenicity (trinary)	Danger	0.4088	40.88%
Eye corrosion	-	0.8824	88.24%
Eye irritation	-	0.9733	97.33%
Skin irritation	-	0.6770	67.70%
Skin corrosion	-	0.8514	85.14%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4623	46.23%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5426	54.26%
skin sensitisation	-	0.6809	68.09%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.9058	90.58%
Acute Oral Toxicity (c)	III	0.4534	45.34%
Estrogen receptor binding	+	0.5903	59.03%
Androgen receptor binding	-	0.5462	54.62%
Thyroid receptor binding	+	0.7065	70.65%
Glucocorticoid receptor binding	+	0.6427	64.27%
Aromatase binding	+	0.7110	71.10%
PPAR gamma	+	0.6204	62.04%
Honey bee toxicity	+	0.6267	62.67%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9575	95.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.51%	96.61%
CHEMBL2039	P27338	Monoamine oxidase B	88.90%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.07%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.71%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.64%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	83.56%	94.73%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.36%	86.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.14%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.20%	97.14%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.77%	97.31%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.47%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.13%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21632525
• LOTUS: LTS0034763
• wikiData: Q104667415