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Nocapyrone 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 9aeb7c86-8e8a-4600-a5dd-45a7665006f9
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 2-(5-hydroxy-5-methylhexyl)-6-methoxy-3,5-dimethylpyran-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24O4/c1-10-12(8-6-7-9-15(3,4)17)19-14(18-5)11(2)13(10)16/h17H,6-9H2,1-5H3
InChI Key UDDMACGTYAJQRE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O4
Molecular Weight 268.35 g/mol
Exact Mass 268.16745924 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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CHEMBL1215870

2D Structure

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2D Structure of Nocapyrone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9613 96.13%
Caco-2 + 0.8594 85.94%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.8651 86.51%
OATP2B1 inhibitior - 0.8517 85.17%
OATP1B1 inhibitior + 0.9057 90.57%
OATP1B3 inhibitior + 0.9040 90.40%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7999 79.99%
P-glycoprotein inhibitior - 0.7500 75.00%
P-glycoprotein substrate - 0.8128 81.28%
CYP3A4 substrate + 0.5288 52.88%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8122 81.22%
CYP3A4 inhibition - 0.6758 67.58%
CYP2C9 inhibition - 0.5892 58.92%
CYP2C19 inhibition - 0.7720 77.20%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.6872 68.72%
CYP2C8 inhibition - 0.7832 78.32%
CYP inhibitory promiscuity - 0.9254 92.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8615 86.15%
Carcinogenicity (trinary) Non-required 0.6932 69.32%
Eye corrosion - 0.9841 98.41%
Eye irritation + 0.5510 55.10%
Skin irritation - 0.6987 69.87%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4696 46.96%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5790 57.90%
skin sensitisation - 0.8056 80.56%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.4533 45.33%
Acute Oral Toxicity (c) III 0.5703 57.03%
Estrogen receptor binding - 0.5629 56.29%
Androgen receptor binding - 0.5798 57.98%
Thyroid receptor binding + 0.5543 55.43%
Glucocorticoid receptor binding + 0.6016 60.16%
Aromatase binding + 0.5278 52.78%
PPAR gamma + 0.6440 64.40%
Honey bee toxicity - 0.9187 91.87%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9267 92.67%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.56% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 88.41% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.66% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.66% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.61% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.28% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.11% 97.25%

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 46919490
LOTUS LTS0266628
wikiData Q77280976