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

Details

• Internal ID: 17c9fe9b-8a89-4cae-b365-7a22f677521c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-5-[(1R,3R,5R)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
• InChI: InChI=1S/C15H24Br2O/c1-6-15(5,18)8-7-11-10(2)12(16)9-13(17)14(11,3)4/h6,11-13,18H,1-2,7-9H2,3-5H3/t11-,12+,13+,15-/m0/s1
• InChI Key: DKTCDYQKNAKCBB-JLNYLFASSA-N
• Popularity: 2 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: 4.40
• 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	+	0.9932	99.32%
Caco-2	-	0.5924	59.24%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5059	50.59%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8061	80.61%
OATP1B3 inhibitior	+	0.8924	89.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6832	68.32%
P-glycoprotein inhibitior	-	0.9090	90.90%
P-glycoprotein substrate	-	0.8152	81.52%
CYP3A4 substrate	+	0.5659	56.59%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.7895	78.95%
CYP3A4 inhibition	-	0.7021	70.21%
CYP2C9 inhibition	-	0.6563	65.63%
CYP2C19 inhibition	-	0.7502	75.02%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.8488	84.88%
CYP2C8 inhibition	-	0.6880	68.80%
CYP inhibitory promiscuity	-	0.7082	70.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6973	69.73%
Carcinogenicity (trinary)	Non-required	0.6430	64.30%
Eye corrosion	-	0.9601	96.01%
Eye irritation	-	0.8238	82.38%
Skin irritation	+	0.4910	49.10%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6078	60.78%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.7543	75.43%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4786	47.86%
Acute Oral Toxicity (c)	III	0.8289	82.89%
Estrogen receptor binding	-	0.5179	51.79%
Androgen receptor binding	-	0.5963	59.63%
Thyroid receptor binding	-	0.6309	63.09%
Glucocorticoid receptor binding	+	0.6098	60.98%
Aromatase binding	-	0.6265	62.65%
PPAR gamma	-	0.5659	56.59%
Honey bee toxicity	-	0.8107	81.07%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9900	99.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.64%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.38%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	86.59%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.95%	96.95%
CHEMBL2581	P07339	Cathepsin D	82.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.77%	94.73%
CHEMBL1871	P10275	Androgen Receptor	82.68%	96.43%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.58%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.81%	95.56%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.17%	81.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163083915
• LOTUS: LTS0033403
• wikiData: Q104983720