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Viridepyronone

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 57b4faad-fa78-4caa-8d5c-f1ec27353df0
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 6-(4-oxopentyl)pyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H12O3/c1-8(11)4-2-5-9-6-3-7-10(12)13-9/h3,6-7H,2,4-5H2,1H3
InChI Key PQEKEYKFSWTAJS-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C10H12O3
Molecular Weight 180.20 g/mol
Exact Mass 180.078644241 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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CHEMBL2268780
SCHEMBL18270619

2D Structure

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2D Structure of Viridepyronone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9844 98.44%
Caco-2 + 0.7358 73.58%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8035 80.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9275 92.75%
OATP1B3 inhibitior + 0.9634 96.34%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9082 90.82%
P-glycoprotein inhibitior - 0.9850 98.50%
P-glycoprotein substrate - 0.8785 87.85%
CYP3A4 substrate - 0.6251 62.51%
CYP2C9 substrate - 0.5754 57.54%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.9343 93.43%
CYP2C9 inhibition - 0.8734 87.34%
CYP2C19 inhibition - 0.7568 75.68%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.9214 92.14%
CYP inhibitory promiscuity - 0.9418 94.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.7549 75.49%
Eye irritation + 0.7712 77.12%
Skin irritation + 0.6755 67.55%
Skin corrosion - 0.6382 63.82%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7348 73.48%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.7533 75.33%
skin sensitisation - 0.8146 81.46%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity - 0.5809 58.09%
Acute Oral Toxicity (c) III 0.8054 80.54%
Estrogen receptor binding - 0.8944 89.44%
Androgen receptor binding - 0.8687 86.87%
Thyroid receptor binding - 0.9072 90.72%
Glucocorticoid receptor binding - 0.4636 46.36%
Aromatase binding - 0.8451 84.51%
PPAR gamma - 0.5798 57.98%
Honey bee toxicity - 0.9837 98.37%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.7416 74.16%

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
CHEMBL2581 P07339 Cathepsin D 97.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.16% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.08% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.99% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.85% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.68% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.65% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.41% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.35% 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 11458032
LOTUS LTS0163843
wikiData Q77420811