7-bromo-3-[(4-bromo-3,3-dimethylcyclohexylidene)methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

Details

• Internal ID: 573b6bd8-f722-43e3-93cb-1b1d71617fb7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 7-bromo-3-[(4-bromo-3,3-dimethylcyclohexylidene)methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
• InChI: InChI=1S/C20H32Br2O/c1-18(2)12-13(5-6-15(18)21)11-14-7-9-19(3)16(22)8-10-20(4,23)17(14)19/h11,14-17,23H,5-10,12H2,1-4H3
• InChI Key: IPTFWOYTNXBMID-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂Br₂O
• Molecular Weight: 448.30 g/mol
• Exact Mass: 448.07994 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7762	77.62%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5186	51.86%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9190	91.90%
OATP1B3 inhibitior	+	0.9079	90.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7731	77.31%
P-glycoprotein inhibitior	-	0.7715	77.15%
P-glycoprotein substrate	-	0.8697	86.97%
CYP3A4 substrate	+	0.6369	63.69%
CYP2C9 substrate	-	0.5345	53.45%
CYP2D6 substrate	-	0.7633	76.33%
CYP3A4 inhibition	-	0.8340	83.40%
CYP2C9 inhibition	-	0.6937	69.37%
CYP2C19 inhibition	-	0.8034	80.34%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	-	0.8458	84.58%
CYP2C8 inhibition	-	0.9019	90.19%
CYP inhibitory promiscuity	-	0.6630	66.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8872	88.72%
Carcinogenicity (trinary)	Non-required	0.5435	54.35%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9635	96.35%
Skin irritation	+	0.5595	55.95%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4440	44.40%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5041	50.41%
skin sensitisation	+	0.4748	47.48%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.5224	52.24%
Acute Oral Toxicity (c)	III	0.7433	74.33%
Estrogen receptor binding	+	0.8194	81.94%
Androgen receptor binding	-	0.4870	48.70%
Thyroid receptor binding	+	0.7663	76.63%
Glucocorticoid receptor binding	+	0.8067	80.67%
Aromatase binding	-	0.4920	49.20%
PPAR gamma	+	0.5919	59.19%
Honey bee toxicity	-	0.9128	91.28%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	93.73%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.85%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.83%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.24%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.98%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.01%	93.04%
CHEMBL1871	P10275	Androgen Receptor	85.78%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.23%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.82%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.74%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.77%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73818186
• LOTUS: LTS0210207
• wikiData: Q105117482