[(Z)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate

Details

• Internal ID: 0542bca0-2e01-4ebf-a5ad-5c0a753e14cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(Z)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
• InChI: InChI=1S/C17H26Br2O2/c1-11-7-9-16(19)17(4,5)14(11)8-6-12(2)15(10-18)21-13(3)20/h6,14-16H,1,7-10H2,2-5H3/b12-6-/t14-,15?,16+/m1/s1
• InChI Key: CAABAOKUTIAZRL-BPIAYLLYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆Br₂O₂
• Molecular Weight: 422.20 g/mol
• Exact Mass: 422.02791 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.41
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	-	0.5251	52.51%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8240	82.40%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.8446	84.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6079	60.79%
P-glycoprotein inhibitior	-	0.7235	72.35%
P-glycoprotein substrate	-	0.7992	79.92%
CYP3A4 substrate	+	0.6316	63.16%
CYP2C9 substrate	+	0.5878	58.78%
CYP2D6 substrate	-	0.8763	87.63%
CYP3A4 inhibition	-	0.8145	81.45%
CYP2C9 inhibition	-	0.6891	68.91%
CYP2C19 inhibition	-	0.6329	63.29%
CYP2D6 inhibition	-	0.9150	91.50%
CYP1A2 inhibition	-	0.7360	73.60%
CYP2C8 inhibition	-	0.7479	74.79%
CYP inhibitory promiscuity	-	0.7107	71.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6555	65.55%
Carcinogenicity (trinary)	Non-required	0.5165	51.65%
Eye corrosion	-	0.9198	91.98%
Eye irritation	-	0.9261	92.61%
Skin irritation	-	0.5944	59.44%
Skin corrosion	-	0.9872	98.72%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8385	83.85%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5461	54.61%
skin sensitisation	+	0.6536	65.36%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4638	46.38%
Acute Oral Toxicity (c)	III	0.7742	77.42%
Estrogen receptor binding	-	0.5825	58.25%
Androgen receptor binding	-	0.5440	54.40%
Thyroid receptor binding	+	0.5528	55.28%
Glucocorticoid receptor binding	+	0.5501	55.01%
Aromatase binding	-	0.5948	59.48%
PPAR gamma	-	0.5513	55.13%
Honey bee toxicity	-	0.7421	74.21%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.24%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.34%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.10%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.35%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.35%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.38%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.14%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.01%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.73%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11004353
• LOTUS: LTS0060690
• wikiData: Q104950798