5-Bromo-3-(3-hydroxy-3-methylpent-4-enyl)-2,4,4-trimethylcyclohex-2-en-1-ol

Details

• Internal ID: a926a681-50b6-46cd-8742-a8dd8a808fb9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-bromo-3-(3-hydroxy-3-methylpent-4-enyl)-2,4,4-trimethylcyclohex-2-en-1-ol
• InChI: InChI=1S/C15H25BrO2/c1-6-15(5,18)8-7-11-10(2)12(17)9-13(16)14(11,3)4/h6,12-13,17-18H,1,7-9H2,2-5H3
• InChI Key: RLFCUGZZNRXVOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅BrO₂
• Molecular Weight: 317.26 g/mol
• Exact Mass: 316.10379 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.5217	52.17%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5899	58.99%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4920	49.20%
P-glycoprotein inhibitior	-	0.9156	91.56%
P-glycoprotein substrate	-	0.7681	76.81%
CYP3A4 substrate	+	0.5932	59.32%
CYP2C9 substrate	-	0.7802	78.02%
CYP2D6 substrate	-	0.7668	76.68%
CYP3A4 inhibition	-	0.6650	66.50%
CYP2C9 inhibition	-	0.6924	69.24%
CYP2C19 inhibition	-	0.7118	71.18%
CYP2D6 inhibition	-	0.8910	89.10%
CYP1A2 inhibition	-	0.8757	87.57%
CYP2C8 inhibition	-	0.7743	77.43%
CYP inhibitory promiscuity	-	0.6315	63.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7922	79.22%
Carcinogenicity (trinary)	Non-required	0.6284	62.84%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.7453	74.53%
Skin irritation	-	0.5937	59.37%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5789	57.89%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6301	63.01%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4537	45.37%
Acute Oral Toxicity (c)	III	0.7925	79.25%
Estrogen receptor binding	-	0.5700	57.00%
Androgen receptor binding	-	0.6472	64.72%
Thyroid receptor binding	-	0.6962	69.62%
Glucocorticoid receptor binding	-	0.5432	54.32%
Aromatase binding	-	0.5700	57.00%
PPAR gamma	-	0.5748	57.48%
Honey bee toxicity	-	0.8266	82.66%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9882	98.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.35%	90.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.97%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.45%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.49%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.83%	95.58%
CHEMBL2581	P07339	Cathepsin D	84.70%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.13%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.46%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.19%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.11%	96.90%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.05%	94.01%
CHEMBL2996	Q05655	Protein kinase C delta	80.50%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14844714
• LOTUS: LTS0099952
• wikiData: Q105239915