(1R,3R,6R,8R,11R)-3-bromo-2,2,6-trimethyl-9-methylidene-7,13-dioxatetracyclo[6.3.1.13,11.01,6]tridecane

Details

• Internal ID: ef672d43-943b-4435-bf4a-87aaef8417c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,3R,6R,8R,11R)-3-bromo-2,2,6-trimethyl-9-methylidene-7,13-dioxatetracyclo[6.3.1.13,11.01,6]tridecane
• InChI: InChI=1S/C15H21BrO2/c1-9-7-11-14-8-10(9)17-13(14,4)5-6-15(16,18-11)12(14,2)3/h10-11H,1,5-8H2,2-4H3/t10-,11-,13-,14+,15+/m1/s1
• InChI Key: HWSIWORZRSHBNG-YXRJLALLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁BrO₂
• Molecular Weight: 313.23 g/mol
• Exact Mass: 312.07249 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6126	61.26%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4944	49.44%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9067	90.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9377	93.77%
P-glycoprotein inhibitior	-	0.9036	90.36%
P-glycoprotein substrate	-	0.8416	84.16%
CYP3A4 substrate	+	0.5854	58.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7983	79.83%
CYP3A4 inhibition	-	0.8936	89.36%
CYP2C9 inhibition	-	0.6158	61.58%
CYP2C19 inhibition	-	0.5964	59.64%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.5859	58.59%
CYP2C8 inhibition	-	0.8128	81.28%
CYP inhibitory promiscuity	-	0.5074	50.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7410	74.10%
Carcinogenicity (trinary)	Non-required	0.5425	54.25%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.5782	57.82%
Skin irritation	-	0.7195	71.95%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5708	57.08%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.6116	61.16%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7800	78.00%
Acute Oral Toxicity (c)	III	0.4970	49.70%
Estrogen receptor binding	-	0.5560	55.60%
Androgen receptor binding	+	0.7011	70.11%
Thyroid receptor binding	-	0.6571	65.71%
Glucocorticoid receptor binding	-	0.5211	52.11%
Aromatase binding	+	0.5816	58.16%
PPAR gamma	-	0.6083	60.83%
Honey bee toxicity	-	0.7808	78.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	91.79%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	91.61%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.85%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.51%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.82%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.78%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.55%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	81.31%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.70%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104351
• LOTUS: LTS0000640
• wikiData: Q105034810