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Halomadurone A

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 98599145-637d-4d76-a72e-a844f25d05eb
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H13Cl3O2/c1-3-4-9(2)5-6-11-7-10(17)8-12(18-11)13(14,15)16/h4-8H,3H2,1-2H3/b6-5+,9-4+
InChI Key YCTUQKCBFWAVPW-BZNITXMSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H13Cl3O2
Molecular Weight 307.60 g/mol
Exact Mass 305.998113 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one
2-((1E,3E)-3-methylhexa-1,3-dienyl)-6-(trichloromethyl)pyran-4-one
RefChem:145093
CHEBI:204073

2D Structure

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2D Structure of Halomadurone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 + 0.8581 85.81%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8998 89.98%
OATP1B3 inhibitior + 0.9615 96.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7804 78.04%
P-glycoprotein inhibitior - 0.8943 89.43%
P-glycoprotein substrate - 0.8711 87.11%
CYP3A4 substrate - 0.5087 50.87%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8339 83.39%
CYP3A4 inhibition - 0.5632 56.32%
CYP2C9 inhibition - 0.6840 68.40%
CYP2C19 inhibition + 0.7986 79.86%
CYP2D6 inhibition - 0.8514 85.14%
CYP1A2 inhibition + 0.6189 61.89%
CYP2C8 inhibition - 0.7279 72.79%
CYP inhibitory promiscuity + 0.7271 72.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6587 65.87%
Carcinogenicity (trinary) Non-required 0.6256 62.56%
Eye corrosion - 0.7661 76.61%
Eye irritation - 0.5930 59.30%
Skin irritation + 0.5206 52.06%
Skin corrosion - 0.6942 69.42%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3789 37.89%
Micronuclear - 0.6026 60.26%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation + 0.7032 70.32%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.5267 52.67%
Acute Oral Toxicity (c) III 0.7233 72.33%
Estrogen receptor binding + 0.8294 82.94%
Androgen receptor binding + 0.6034 60.34%
Thyroid receptor binding + 0.5674 56.74%
Glucocorticoid receptor binding + 0.6577 65.77%
Aromatase binding + 0.8195 81.95%
PPAR gamma + 0.8750 87.50%
Honey bee toxicity - 0.9288 92.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9468 94.68%

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
CHEMBL3401 O75469 Pregnane X receptor 95.47% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.91% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.77% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.82% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.69% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.72% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.23% 99.17%

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 139585099
LOTUS LTS0230563
wikiData Q77383528