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Prolipyrone B

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 e06f269f-51df-483b-b8da-6e8981501712
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name (E)-3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13)/b6-4+
InChI Key QSBSCWLRCSPNST-GQCTYLIASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C10H10O5
Molecular Weight 210.18 g/mol
Exact Mass 210.05282342 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.62
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEBI:189328
(E)-3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid

2D Structure

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2D Structure of Prolipyrone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9456 94.56%
Caco-2 + 0.7269 72.69%
Blood Brain Barrier - 0.6322 63.22%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8635 86.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8906 89.06%
OATP1B3 inhibitior + 0.9609 96.09%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8460 84.60%
P-glycoprotein inhibitior - 0.9862 98.62%
P-glycoprotein substrate - 0.9200 92.00%
CYP3A4 substrate - 0.6107 61.07%
CYP2C9 substrate - 0.8003 80.03%
CYP2D6 substrate - 0.9086 90.86%
CYP3A4 inhibition - 0.8261 82.61%
CYP2C9 inhibition + 0.5703 57.03%
CYP2C19 inhibition + 0.5125 51.25%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.7418 74.18%
CYP2C8 inhibition - 0.8550 85.50%
CYP inhibitory promiscuity - 0.6216 62.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8158 81.58%
Carcinogenicity (trinary) Non-required 0.7218 72.18%
Eye corrosion - 0.9671 96.71%
Eye irritation + 0.7539 75.39%
Skin irritation - 0.5948 59.48%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8118 81.18%
Micronuclear + 0.6074 60.74%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.5795 57.95%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7843 78.43%
Acute Oral Toxicity (c) III 0.5494 54.94%
Estrogen receptor binding - 0.8314 83.14%
Androgen receptor binding - 0.5278 52.78%
Thyroid receptor binding - 0.8160 81.60%
Glucocorticoid receptor binding - 0.8007 80.07%
Aromatase binding - 0.5555 55.55%
PPAR gamma + 0.6035 60.35%
Honey bee toxicity - 0.9226 92.26%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.9154 91.54%

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 95.13% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.04% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 90.13% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.45% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.10% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.02% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.77% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.69% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.31% 89.00%

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 71569922
LOTUS LTS0107468
wikiData Q75053067