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

Details

• Internal ID: 48e97ec9-4e38-4bf2-9f70-fa56320af228
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z,2R)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-ol
• InChI: InChI=1S/C15H24Br2O/c1-10-6-8-14(17)15(3,4)12(10)7-5-11(2)13(18)9-16/h5,12-14,18H,1,6-9H2,2-4H3/b11-5-/t12-,13+,14+/m1/s1
• InChI Key: ZDLGZFBKBCSKKQ-BFMBINPPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄Br₂O
• Molecular Weight: 380.16 g/mol
• Exact Mass: 380.01734 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.5934	59.34%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5138	51.38%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9173	91.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8177	81.77%
P-glycoprotein inhibitior	-	0.9034	90.34%
P-glycoprotein substrate	-	0.8504	85.04%
CYP3A4 substrate	+	0.5687	56.87%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7398	73.98%
CYP3A4 inhibition	-	0.7946	79.46%
CYP2C9 inhibition	-	0.6633	66.33%
CYP2C19 inhibition	-	0.6840	68.40%
CYP2D6 inhibition	-	0.8901	89.01%
CYP1A2 inhibition	-	0.7988	79.88%
CYP2C8 inhibition	-	0.9044	90.44%
CYP inhibitory promiscuity	-	0.6864	68.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7673	76.73%
Carcinogenicity (trinary)	Non-required	0.6425	64.25%
Eye corrosion	-	0.9399	93.99%
Eye irritation	-	0.8796	87.96%
Skin irritation	-	0.5230	52.30%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4324	43.24%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6719	67.19%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6405	64.05%
Acute Oral Toxicity (c)	III	0.8057	80.57%
Estrogen receptor binding	-	0.6867	68.67%
Androgen receptor binding	-	0.6541	65.41%
Thyroid receptor binding	+	0.5301	53.01%
Glucocorticoid receptor binding	-	0.5348	53.48%
Aromatase binding	-	0.6372	63.72%
PPAR gamma	-	0.7129	71.29%
Honey bee toxicity	-	0.7796	77.96%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9904	99.04%

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	97.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.66%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.77%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.67%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.73%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.92%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.78%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11710639
• LOTUS: LTS0183188
• wikiData: Q105372372