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Puraquinonic acid

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 c705a949-a473-4602-af22-622b7f5cf4ea
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name 5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H16O5/c1-7-8(3-4-15)12(17)10-6-14(2,13(18)19)5-9(10)11(7)16/h15H,3-6H2,1-2H3,(H,18,19)
InChI Key VARWYGCUQOXJRL-UHFFFAOYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C14H16O5
Molecular Weight 264.27 g/mol
Exact Mass 264.09977361 g/mol
Topological Polar Surface Area (TPSA) 91.70 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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5-(2-Hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid

2D Structure

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2D Structure of Puraquinonic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.8589 85.89%
Blood Brain Barrier + 0.6543 65.43%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8779 87.79%
OATP2B1 inhibitior - 0.8460 84.60%
OATP1B1 inhibitior + 0.8838 88.38%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5364 53.64%
BSEP inhibitior - 0.8192 81.92%
P-glycoprotein inhibitior - 0.9506 95.06%
P-glycoprotein substrate - 0.9028 90.28%
CYP3A4 substrate - 0.5580 55.80%
CYP2C9 substrate - 0.8008 80.08%
CYP2D6 substrate - 0.9110 91.10%
CYP3A4 inhibition - 0.8358 83.58%
CYP2C9 inhibition - 0.9412 94.12%
CYP2C19 inhibition - 0.9832 98.32%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.9441 94.41%
CYP2C8 inhibition - 0.9510 95.10%
CYP inhibitory promiscuity - 0.9543 95.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9929 99.29%
Eye irritation + 0.8412 84.12%
Skin irritation + 0.5078 50.78%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7311 73.11%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5029 50.29%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8097 80.97%
Acute Oral Toxicity (c) III 0.6833 68.33%
Estrogen receptor binding - 0.7367 73.67%
Androgen receptor binding + 0.5968 59.68%
Thyroid receptor binding - 0.6879 68.79%
Glucocorticoid receptor binding - 0.4782 47.82%
Aromatase binding - 0.7115 71.15%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.9634 96.34%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.9860 98.60%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.16% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.74% 90.17%
CHEMBL2581 P07339 Cathepsin D 88.54% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.14% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.84% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.41% 99.23%

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 11196332
LOTUS LTS0100671
wikiData Q105282947