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Mnwkqaqyfpekek-ntswfwbysa-

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 a4c71122-d7ee-42fa-9244-8c68d10ea0bc
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (4R,5S)-5-ethyl-4-hydroxyoxan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H12O3/c1-2-5-4-10-7(9)3-6(5)8/h5-6,8H,2-4H2,1H3/t5-,6+/m0/s1
InChI Key MNWKQAQYFPEKEK-NTSWFWBYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C7H12O3
Molecular Weight 144.17 g/mol
Exact Mass 144.078644241 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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InChI=1/C7H12O3/c1-2-5-4-10-7(9)3-6(5)8/h5-6,8H,2-4H2,1H3/t5-,6+/m0/s1

2D Structure

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2D Structure of Mnwkqaqyfpekek-ntswfwbysa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9875 98.75%
Caco-2 + 0.5353 53.53%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.7961 79.61%
OATP2B1 inhibitior - 0.8443 84.43%
OATP1B1 inhibitior + 0.9411 94.11%
OATP1B3 inhibitior + 0.9496 94.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9359 93.59%
P-glycoprotein inhibitior - 0.9823 98.23%
P-glycoprotein substrate - 0.8762 87.62%
CYP3A4 substrate - 0.6651 66.51%
CYP2C9 substrate - 0.5888 58.88%
CYP2D6 substrate - 0.8457 84.57%
CYP3A4 inhibition - 0.9552 95.52%
CYP2C9 inhibition - 0.9638 96.38%
CYP2C19 inhibition - 0.8415 84.15%
CYP2D6 inhibition - 0.9597 95.97%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition - 0.9898 98.98%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9313 93.13%
Carcinogenicity (trinary) Non-required 0.6819 68.19%
Eye corrosion - 0.9348 93.48%
Eye irritation + 0.9295 92.95%
Skin irritation - 0.5372 53.72%
Skin corrosion - 0.8832 88.32%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6638 66.38%
Micronuclear - 0.7626 76.26%
Hepatotoxicity + 0.5045 50.45%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.5182 51.82%
Acute Oral Toxicity (c) III 0.7572 75.72%
Estrogen receptor binding - 0.8803 88.03%
Androgen receptor binding - 0.8386 83.86%
Thyroid receptor binding - 0.9229 92.29%
Glucocorticoid receptor binding - 0.8489 84.89%
Aromatase binding - 0.9184 91.84%
PPAR gamma - 0.9051 90.51%
Honey bee toxicity - 0.9200 92.00%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.4366 43.66%

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 92.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.96% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.13% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.16% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 85.01% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.06% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.96% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.42% 100.00%

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 10103287
LOTUS LTS0060944
wikiData Q105168642