Majapol B

Details

• Internal ID: 948ff1f4-1d3d-4902-803f-dc62d08f8b0f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 5-(4-bromo-3,3-dimethylcyclohexyl)-5-chloro-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol
• SMILES (Canonical): CC1(CC(CCC1Br)C2(CCC(C3C2O3)(CO)O)Cl)C
• SMILES (Isomeric): CC1(CC(CCC1Br)C2(CCC(C3C2O3)(CO)O)Cl)C
• InChI: InChI=1S/C15H24BrClO3/c1-13(2)7-9(3-4-10(13)16)15(17)6-5-14(19,8-18)11-12(15)20-11/h9-12,18-19H,3-8H2,1-2H3
• InChI Key: JGPJLMXMBSKQBH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄BrClO₃
• Molecular Weight: 367.70 g/mol
• Exact Mass: 366.05973 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Majapol B
• NSC-692211

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9690	96.90%
Caco-2	+	0.5171	51.71%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6366	63.66%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9592	95.92%
P-glycoprotein inhibitior	-	0.9004	90.04%
P-glycoprotein substrate	-	0.7825	78.25%
CYP3A4 substrate	+	0.6638	66.38%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8000	80.00%
CYP3A4 inhibition	-	0.7761	77.61%
CYP2C9 inhibition	-	0.7061	70.61%
CYP2C19 inhibition	-	0.7190	71.90%
CYP2D6 inhibition	-	0.8877	88.77%
CYP1A2 inhibition	-	0.7705	77.05%
CYP2C8 inhibition	-	0.8753	87.53%
CYP inhibitory promiscuity	-	0.9018	90.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7859	78.59%
Carcinogenicity (trinary)	Non-required	0.5925	59.25%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9637	96.37%
Skin irritation	-	0.7374	73.74%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6542	65.42%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5090	50.90%
skin sensitisation	-	0.7927	79.27%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.9194	91.94%
Acute Oral Toxicity (c)	III	0.5045	50.45%
Estrogen receptor binding	+	0.7994	79.94%
Androgen receptor binding	-	0.5588	55.88%
Thyroid receptor binding	+	0.6289	62.89%
Glucocorticoid receptor binding	+	0.7939	79.39%
Aromatase binding	+	0.5746	57.46%
PPAR gamma	+	0.5185	51.85%
Honey bee toxicity	-	0.8076	80.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	+	0.9547	95.47%

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	96.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.81%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.52%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.20%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.53%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.44%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.73%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.67%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.27%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.06%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.59%	97.14%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.32%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.21%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5494453
• LOTUS: LTS0232956
• wikiData: Q105127596