Majapolene A

Details

• Internal ID: 96c2cab2-5f7a-45ce-9715-1a3061ca7fa9
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: [4-(4-bromo-3,3-dimethylcyclohexyl)-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methanol
• SMILES (Canonical): CC1(CC(CCC1Br)C23CCC(C=C2)(OO3)CO)C
• SMILES (Isomeric): CC1(CC(CCC1Br)C23CCC(C=C2)(OO3)CO)C
• InChI: InChI=1S/C15H23BrO3/c1-13(2)9-11(3-4-12(13)16)15-7-5-14(10-17,6-8-15)18-19-15/h5,7,11-12,17H,3-4,6,8-10H2,1-2H3
• InChI Key: KZRDDGGREUNDMV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃BrO₃
• Molecular Weight: 331.24 g/mol
• Exact Mass: 330.08306 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• NSC692207
• [4-(4-bromo-3,3-dimethylcyclohexyl)-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methanol
• CHEMBL450193
• NSC-692207

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9669	96.69%
Caco-2	+	0.6793	67.93%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6631	66.31%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8783	87.83%
P-glycoprotein inhibitior	-	0.9107	91.07%
P-glycoprotein substrate	-	0.8705	87.05%
CYP3A4 substrate	+	0.6136	61.36%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	-	0.8923	89.23%
CYP2C9 inhibition	-	0.7283	72.83%
CYP2C19 inhibition	-	0.7269	72.69%
CYP2D6 inhibition	-	0.9064	90.64%
CYP1A2 inhibition	-	0.7908	79.08%
CYP2C8 inhibition	-	0.8036	80.36%
CYP inhibitory promiscuity	-	0.7495	74.95%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8210	82.10%
Carcinogenicity (trinary)	Non-required	0.6019	60.19%
Eye corrosion	-	0.9746	97.46%
Eye irritation	-	0.9241	92.41%
Skin irritation	-	0.7838	78.38%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6098	60.98%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7788	77.88%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7641	76.41%
Acute Oral Toxicity (c)	III	0.4706	47.06%
Estrogen receptor binding	+	0.6897	68.97%
Androgen receptor binding	-	0.5507	55.07%
Thyroid receptor binding	+	0.6457	64.57%
Glucocorticoid receptor binding	+	0.8049	80.49%
Aromatase binding	+	0.6004	60.04%
PPAR gamma	+	0.5256	52.56%
Honey bee toxicity	-	0.9164	91.64%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9690	96.90%

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	95.21%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.26%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.87%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.38%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.08%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL204	P00734	Thrombin	82.13%	96.01%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4001
• LOTUS: LTS0019380
• wikiData: Q105148404