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3-epi-Waol A

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 501f6da3-cc62-44cd-b334-9a5e1fe85b5e
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name (2R,3S,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H16O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-7,9-12,14H,1-2H3/b5-3+,6-4+/t9-,10+,11-,12+/m0/s1
InChI Key QXZDESIVIREXNJ-XYALPFSWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H16O4
Molecular Weight 236.26 g/mol
Exact Mass 236.10485899 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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CHEMBL4471534

2D Structure

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2D Structure of 3-epi-Waol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 - 0.5922 59.22%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7131 71.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8715 87.15%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8911 89.11%
P-glycoprotein inhibitior - 0.9218 92.18%
P-glycoprotein substrate - 0.9611 96.11%
CYP3A4 substrate - 0.5693 56.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition - 0.7187 71.87%
CYP2C9 inhibition - 0.9099 90.99%
CYP2C19 inhibition - 0.8114 81.14%
CYP2D6 inhibition - 0.9040 90.40%
CYP1A2 inhibition - 0.6845 68.45%
CYP2C8 inhibition - 0.9501 95.01%
CYP inhibitory promiscuity - 0.7798 77.98%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4424 44.24%
Eye corrosion - 0.9074 90.74%
Eye irritation - 0.7687 76.87%
Skin irritation + 0.5538 55.38%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5689 56.89%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6244 62.44%
skin sensitisation - 0.7433 74.33%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.8083 80.83%
Acute Oral Toxicity (c) II 0.3487 34.87%
Estrogen receptor binding + 0.5386 53.86%
Androgen receptor binding - 0.6717 67.17%
Thyroid receptor binding - 0.5892 58.92%
Glucocorticoid receptor binding - 0.5058 50.58%
Aromatase binding - 0.7000 70.00%
PPAR gamma - 0.7222 72.22%
Honey bee toxicity - 0.8344 83.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7757 77.57%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.08% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.48% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 89.73% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.10% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.33% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 84.93% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.59% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.56% 89.00%
CHEMBL2581 P07339 Cathepsin D 83.18% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.88% 97.36%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101894909
LOTUS LTS0052004
wikiData Q77559394