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Majapol C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 362d217a-55bc-4be7-9c79-1bf757455506
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name 6-(4-bromo-3,3-dimethylcyclohexyl)-3-chloro-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24BrClO3/c1-13(2)7-9(3-4-10(13)16)15-6-5-14(17,8-18)11(19)12(15)20-15/h9-12,18-19H,3-8H2,1-2H3
InChI Key NVDCRQTXFHCJFT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24BrClO3
Molecular Weight 367.70 g/mol
Exact Mass 366.05973 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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Majapol C
NSC-692212

2D Structure

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2D Structure of Majapol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9485 94.85%
Caco-2 - 0.5457 54.57%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6515 65.15%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.9180 91.80%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9105 91.05%
P-glycoprotein inhibitior - 0.8898 88.98%
P-glycoprotein substrate - 0.8433 84.33%
CYP3A4 substrate + 0.6370 63.70%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.7577 75.77%
CYP3A4 inhibition - 0.8318 83.18%
CYP2C9 inhibition - 0.6632 66.32%
CYP2C19 inhibition - 0.7159 71.59%
CYP2D6 inhibition - 0.8876 88.76%
CYP1A2 inhibition - 0.7712 77.12%
CYP2C8 inhibition - 0.7972 79.72%
CYP inhibitory promiscuity - 0.7548 75.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8349 83.49%
Carcinogenicity (trinary) Non-required 0.6094 60.94%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.9562 95.62%
Skin irritation - 0.7465 74.65%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.6324 63.24%
Human Ether-a-go-go-Related Gene inhibition - 0.6595 65.95%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.7982 79.82%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.8942 89.42%
Acute Oral Toxicity (c) III 0.5176 51.76%
Estrogen receptor binding + 0.8523 85.23%
Androgen receptor binding - 0.5379 53.79%
Thyroid receptor binding + 0.7578 75.78%
Glucocorticoid receptor binding + 0.8375 83.75%
Aromatase binding + 0.6520 65.20%
PPAR gamma - 0.4884 48.84%
Honey bee toxicity - 0.8856 88.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9566 95.66%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 93.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.14% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.89% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.03% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.92% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.13% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.84% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 5352075
LOTUS LTS0006446
wikiData Q105186170