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Jesterone

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 298ea4d1-f2d0-4310-b7ee-b6463903ae65
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H20O4/c1-4-5-10-11(8-16)12(17)14-15(19-14,13(10)18)7-6-9(2)3/h4-6,12,14,16-17H,7-8H2,1-3H3/b5-4+/t12-,14+,15-/m0/s1
InChI Key IIGGBGHNVOFBQW-ZQUADUEKSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O4
Molecular Weight 264.32 g/mol
Exact Mass 264.13615911 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

2D Structure

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2D Structure of Jesterone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9239 92.39%
Caco-2 + 0.6868 68.68%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6799 67.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8833 88.33%
OATP1B3 inhibitior + 0.9498 94.98%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8186 81.86%
P-glycoprotein inhibitior - 0.9520 95.20%
P-glycoprotein substrate - 0.7732 77.32%
CYP3A4 substrate + 0.5066 50.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.9288 92.88%
CYP2C9 inhibition - 0.8362 83.62%
CYP2C19 inhibition - 0.8496 84.96%
CYP2D6 inhibition - 0.9101 91.01%
CYP1A2 inhibition - 0.8573 85.73%
CYP2C8 inhibition - 0.8669 86.69%
CYP inhibitory promiscuity - 0.8176 81.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6752 67.52%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.8441 84.41%
Skin irritation - 0.6989 69.89%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5527 55.27%
Micronuclear - 0.6941 69.41%
Hepatotoxicity + 0.6271 62.71%
skin sensitisation - 0.7001 70.01%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.8520 85.20%
Acute Oral Toxicity (c) III 0.4608 46.08%
Estrogen receptor binding - 0.6723 67.23%
Androgen receptor binding - 0.7006 70.06%
Thyroid receptor binding + 0.5549 55.49%
Glucocorticoid receptor binding - 0.5342 53.42%
Aromatase binding - 0.7535 75.35%
PPAR gamma + 0.6791 67.91%
Honey bee toxicity - 0.8001 80.01%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6803 68.03%

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 93.62% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.71% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 89.58% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.44% 94.45%
CHEMBL2581 P07339 Cathepsin D 84.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.52% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.27% 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 10515747
LOTUS LTS0114457
wikiData Q77559079