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Pestalafuranone C

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 71e66b07-2191-4430-bd8e-bdf819fff173
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 3-(3-oxobutyl)-4-propyl-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-7H2,1-2H3
InChI Key KWQXZFPKWWRJGW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H16O3
Molecular Weight 196.24 g/mol
Exact Mass 196.109944368 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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RefChem:171916
3-(3-oxobutyl)-4-propyl-2H-furan-5-one
CHEBI:204801
3-(3-oxobutyl)-4-propyl-2H-uran-5-one

2D Structure

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2D Structure of Pestalafuranone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 + 0.8370 83.70%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7969 79.69%
OATP2B1 inhibitior - 0.8387 83.87%
OATP1B1 inhibitior + 0.9357 93.57%
OATP1B3 inhibitior + 0.9647 96.47%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.9171 91.71%
P-glycoprotein inhibitior - 0.9436 94.36%
P-glycoprotein substrate - 0.8759 87.59%
CYP3A4 substrate - 0.6226 62.26%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.9004 90.04%
CYP3A4 inhibition - 0.7625 76.25%
CYP2C9 inhibition - 0.8677 86.77%
CYP2C19 inhibition - 0.7493 74.93%
CYP2D6 inhibition - 0.8784 87.84%
CYP1A2 inhibition - 0.5120 51.20%
CYP2C8 inhibition - 0.9616 96.16%
CYP inhibitory promiscuity - 0.7599 75.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6568 65.68%
Eye corrosion - 0.9211 92.11%
Eye irritation + 0.9279 92.79%
Skin irritation - 0.5706 57.06%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4494 44.94%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.7566 75.66%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6348 63.48%
Acute Oral Toxicity (c) III 0.7559 75.59%
Estrogen receptor binding - 0.9267 92.67%
Androgen receptor binding - 0.6925 69.25%
Thyroid receptor binding - 0.7897 78.97%
Glucocorticoid receptor binding - 0.8977 89.77%
Aromatase binding - 0.8325 83.25%
PPAR gamma - 0.7888 78.88%
Honey bee toxicity - 0.9511 95.11%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9876 98.76%

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 96.53% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.11% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.42% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.64% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.71% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.83% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.91% 99.23%

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 139585320
LOTUS LTS0268576
wikiData Q77420149