Pestalafuranone G

Details

• Internal ID: 1e11a9a7-514a-4edc-a4c2-c2ea8c179324
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-(3-hydroxybutyl)-4-prop-1-enyl-2H-furan-5-one
• InChI: InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4,8,12H,5-7H2,1-2H3
• InChI Key: UOSGSTATBMFTNH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8116	81.16%
Blood Brain Barrier	+	0.5355	53.55%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8116	81.16%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9214	92.14%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6173	61.73%
BSEP inhibitior	-	0.9240	92.40%
P-glycoprotein inhibitior	-	0.9751	97.51%
P-glycoprotein substrate	-	0.8029	80.29%
CYP3A4 substrate	-	0.5593	55.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.8329	83.29%
CYP2C9 inhibition	-	0.9350	93.50%
CYP2C19 inhibition	-	0.8892	88.92%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.7334	73.34%
CYP2C8 inhibition	-	0.9761	97.61%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.6727	67.27%
Eye corrosion	-	0.9275	92.75%
Eye irritation	-	0.5473	54.73%
Skin irritation	-	0.5469	54.69%
Skin corrosion	-	0.8749	87.49%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6714	67.14%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.7210	72.10%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4862	48.62%
Acute Oral Toxicity (c)	III	0.5922	59.22%
Estrogen receptor binding	-	0.9388	93.88%
Androgen receptor binding	-	0.7598	75.98%
Thyroid receptor binding	-	0.7538	75.38%
Glucocorticoid receptor binding	-	0.7758	77.58%
Aromatase binding	-	0.9350	93.50%
PPAR gamma	-	0.6773	67.73%
Honey bee toxicity	-	0.9096	90.96%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	+	0.8900	89.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.00%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	90.07%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.73%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.76%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.72%	89.34%
CHEMBL1907	P15144	Aminopeptidase N	83.58%	93.31%
CHEMBL2039	P27338	Monoamine oxidase B	83.31%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.06%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584330
• LOTUS: LTS0064258
• wikiData: Q77310342