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Decarestrictine K

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 e8705da1-7662-4a70-b521-5b9797c8b4a7
Taxonomy Organoheterocyclic compounds > Oxocins
IUPAC Name (4Z)-6-hydroxy-2-methyl-2,3,6,7-tetrahydrooxecine-8,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14O4/c1-7-3-2-4-8(11)5-9(12)6-10(13)14-7/h2,4,7-8,11H,3,5-6H2,1H3/b4-2-
InChI Key YRYGUSBXGHCZEK-RQOWECAXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O4
Molecular Weight 198.22 g/mol
Exact Mass 198.08920892 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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(4Z)-6-hydroxy-2-methyl-2,3,6,7-tetrahydrooxecine-8,10-dione
RefChem:131268
CHEBI:204265

2D Structure

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2D Structure of Decarestrictine K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9592 95.92%
Caco-2 - 0.5395 53.95%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6239 62.39%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.9303 93.03%
OATP1B3 inhibitior + 0.9692 96.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9577 95.77%
P-glycoprotein inhibitior - 0.9830 98.30%
P-glycoprotein substrate - 0.9380 93.80%
CYP3A4 substrate - 0.5649 56.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition - 0.8771 87.71%
CYP2C9 inhibition - 0.9279 92.79%
CYP2C19 inhibition - 0.9326 93.26%
CYP2D6 inhibition - 0.9614 96.14%
CYP1A2 inhibition - 0.8482 84.82%
CYP2C8 inhibition - 0.9840 98.40%
CYP inhibitory promiscuity - 0.9883 98.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8028 80.28%
Carcinogenicity (trinary) Non-required 0.6015 60.15%
Eye corrosion - 0.8272 82.72%
Eye irritation + 0.9466 94.66%
Skin irritation + 0.5194 51.94%
Skin corrosion - 0.7195 71.95%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6287 62.87%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8289 82.89%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4835 48.35%
Acute Oral Toxicity (c) III 0.4801 48.01%
Estrogen receptor binding - 0.9181 91.81%
Androgen receptor binding - 0.8114 81.14%
Thyroid receptor binding - 0.7912 79.12%
Glucocorticoid receptor binding - 0.5507 55.07%
Aromatase binding - 0.8386 83.86%
PPAR gamma - 0.8383 83.83%
Honey bee toxicity - 0.8912 89.12%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7159 71.59%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.57% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.70% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.66% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.88% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.84% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.96% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.01% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.02% 100.00%

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 11820048
LOTUS LTS0151692
wikiData Q77384900