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Pyrenocine R

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 2af61c40-010e-4668-a828-052747eced82
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 6-(hydroxymethyl)-4-methoxy-5-methylpyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H10O4/c1-5-6(11-2)3-8(10)12-7(5)4-9/h3,9H,4H2,1-2H3
InChI Key NYYQBSUCPHNFQS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C8H10O4
Molecular Weight 170.16 g/mol
Exact Mass 170.05790880 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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6-(hydroxymethyl)-4-methoxy-5-methylpyran-2-one
RefChem:177513
CHEMBL3915111
CHEBI:218323

2D Structure

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2D Structure of Pyrenocine R

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9313 93.13%
Caco-2 + 0.7319 73.19%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.8151 81.51%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9132 91.32%
P-glycoprotein inhibitior - 0.9395 93.95%
P-glycoprotein substrate - 0.9510 95.10%
CYP3A4 substrate - 0.6269 62.69%
CYP2C9 substrate - 0.6233 62.33%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.9073 90.73%
CYP2C9 inhibition - 0.9790 97.90%
CYP2C19 inhibition - 0.8993 89.93%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9016 90.16%
CYP2C8 inhibition - 0.8980 89.80%
CYP inhibitory promiscuity - 0.8602 86.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7760 77.60%
Eye corrosion - 0.9422 94.22%
Eye irritation + 0.8658 86.58%
Skin irritation - 0.6765 67.65%
Skin corrosion - 0.9787 97.87%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7590 75.90%
Micronuclear - 0.6927 69.27%
Hepatotoxicity - 0.5353 53.53%
skin sensitisation - 0.7887 78.87%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.6903 69.03%
Acute Oral Toxicity (c) III 0.6525 65.25%
Estrogen receptor binding - 0.7264 72.64%
Androgen receptor binding - 0.6587 65.87%
Thyroid receptor binding - 0.8150 81.50%
Glucocorticoid receptor binding - 0.7978 79.78%
Aromatase binding - 0.7011 70.11%
PPAR gamma - 0.5373 53.73%
Honey bee toxicity - 0.9408 94.08%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.5456 54.56%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.29% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.72% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.70% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.98% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.49% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.93% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.30% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.73% 93.99%

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 134143541
LOTUS LTS0048477
wikiData Q105187776