(1S,4S,6S,9R,11S,14S)-14-bromo-9-ethenyl-4,9,11,15,15-pentamethyl-5,10-dioxatricyclo[9.4.0.04,6]pentadecane

Details

• Internal ID: d228f2c7-5742-432c-8cb3-895ec3be7591
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (1S,4S,6S,9R,11S,14S)-14-bromo-9-ethenyl-4,9,11,15,15-pentamethyl-5,10-dioxatricyclo[9.4.0.04,6]pentadecane
• InChI: InChI=1S/C20H33BrO2/c1-7-18(4)11-10-16-20(6,22-16)12-8-14-17(2,3)15(21)9-13-19(14,5)23-18/h7,14-16H,1,8-13H2,2-6H3/t14-,15-,16-,18-,19-,20-/m0/s1
• InChI Key: WJKFHIRVWBSMNS-GJCUDGATSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₃BrO₂
• Molecular Weight: 385.40 g/mol
• Exact Mass: 384.16639 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.64
• 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	+	0.9934	99.34%
Caco-2	+	0.5395	53.95%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5037	50.37%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5215	52.15%
P-glycoprotein inhibitior	-	0.7933	79.33%
P-glycoprotein substrate	-	0.9058	90.58%
CYP3A4 substrate	+	0.6191	61.91%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7437	74.37%
CYP3A4 inhibition	-	0.8179	81.79%
CYP2C9 inhibition	-	0.5585	55.85%
CYP2C19 inhibition	-	0.5329	53.29%
CYP2D6 inhibition	-	0.9160	91.60%
CYP1A2 inhibition	-	0.5423	54.23%
CYP2C8 inhibition	-	0.8322	83.22%
CYP inhibitory promiscuity	-	0.8164	81.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7332	73.32%
Carcinogenicity (trinary)	Non-required	0.6182	61.82%
Eye corrosion	-	0.9468	94.68%
Eye irritation	-	0.8321	83.21%
Skin irritation	-	0.6444	64.44%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5701	57.01%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5143	51.43%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7510	75.10%
Acute Oral Toxicity (c)	III	0.6379	63.79%
Estrogen receptor binding	+	0.6650	66.50%
Androgen receptor binding	+	0.5284	52.84%
Thyroid receptor binding	+	0.7158	71.58%
Glucocorticoid receptor binding	+	0.7732	77.32%
Aromatase binding	+	0.7020	70.20%
PPAR gamma	-	0.5074	50.74%
Honey bee toxicity	-	0.7027	70.27%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9895	98.95%

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	87.52%	96.09%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	85.66%	88.81%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.47%	97.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.87%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.10%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.70%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.37%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.04%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.91%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162972275
• LOTUS: LTS0136904
• wikiData: Q105306874