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Astepyrone

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 480af5be-bd34-4017-9181-5014a2e38f8c
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name 2-hydroxy-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H12O5/c1-4-7-5(12-2)3-6(10)13-9(7)14-8(4)11/h3-4,7-9,11H,1-2H3
InChI Key LJAOHLFTVVVALG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C9H12O5
Molecular Weight 200.19 g/mol
Exact Mass 200.06847348 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.00
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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86925-92-0
orb2942933
HY-N14348

2D Structure

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2D Structure of Astepyrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 + 0.5679 56.79%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6737 67.37%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8973 89.73%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9392 93.92%
P-glycoprotein inhibitior - 0.9238 92.38%
P-glycoprotein substrate - 0.9045 90.45%
CYP3A4 substrate - 0.5426 54.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.6062 60.62%
CYP2C9 inhibition - 0.9161 91.61%
CYP2C19 inhibition - 0.6601 66.01%
CYP2D6 inhibition - 0.8415 84.15%
CYP1A2 inhibition - 0.6723 67.23%
CYP2C8 inhibition - 0.9733 97.33%
CYP inhibitory promiscuity - 0.6684 66.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9325 93.25%
Carcinogenicity (trinary) Danger 0.5004 50.04%
Eye corrosion - 0.8891 88.91%
Eye irritation - 0.6466 64.66%
Skin irritation - 0.6020 60.20%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis + 0.5509 55.09%
Human Ether-a-go-go-Related Gene inhibition - 0.7113 71.13%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6637 66.37%
skin sensitisation - 0.7943 79.43%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.7077 70.77%
Acute Oral Toxicity (c) II 0.4142 41.42%
Estrogen receptor binding - 0.7245 72.45%
Androgen receptor binding - 0.6425 64.25%
Thyroid receptor binding - 0.6905 69.05%
Glucocorticoid receptor binding - 0.7649 76.49%
Aromatase binding - 0.8885 88.85%
PPAR gamma - 0.7299 72.99%
Honey bee toxicity - 0.8876 88.76%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6619 66.19%

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 92.44% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.19% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.49% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.35% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 80.82% 94.73%
CHEMBL2581 P07339 Cathepsin D 80.66% 98.95%

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 101294921
LOTUS LTS0167950
wikiData Q105152468