Pestalafuranone D

Details

• Internal ID: c9f654a2-5e7f-4990-87d6-145dc5ab60a6
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
• InChI: InChI=1S/C11H14O3/c1-3-4-9-8(6-13-11(9)12)5-10-7(2)14-10/h3-4,7,10H,5-6H2,1-2H3/b4-3+/t7-,10-/m1/s1
• InChI Key: PFFWZSSMEHECNX-VGVKBVLKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7562	75.62%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7248	72.48%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8753	87.53%
P-glycoprotein inhibitior	-	0.9616	96.16%
P-glycoprotein substrate	-	0.8374	83.74%
CYP3A4 substrate	-	0.5801	58.01%
CYP2C9 substrate	-	0.8116	81.16%
CYP2D6 substrate	-	0.8729	87.29%
CYP3A4 inhibition	-	0.8780	87.80%
CYP2C9 inhibition	-	0.8634	86.34%
CYP2C19 inhibition	-	0.8044	80.44%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.6173	61.73%
CYP2C8 inhibition	-	0.9508	95.08%
CYP inhibitory promiscuity	-	0.6871	68.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8844	88.44%
Carcinogenicity (trinary)	Non-required	0.5870	58.70%
Eye corrosion	-	0.9093	90.93%
Eye irritation	-	0.6287	62.87%
Skin irritation	-	0.5504	55.04%
Skin corrosion	-	0.8698	86.98%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5690	56.90%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4624	46.24%
Acute Oral Toxicity (c)	III	0.5923	59.23%
Estrogen receptor binding	-	0.8294	82.94%
Androgen receptor binding	-	0.8252	82.52%
Thyroid receptor binding	-	0.8009	80.09%
Glucocorticoid receptor binding	-	0.7885	78.85%
Aromatase binding	-	0.8137	81.37%
PPAR gamma	-	0.5863	58.63%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8050	80.50%

Targets

Proven Targets:

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	95.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.39%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.91%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.13%	89.00%
CHEMBL2039	P27338	Monoamine oxidase B	81.07%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587431
• LOTUS: LTS0177272
• wikiData: Q77565831