Pestalafuranone F

Details

• Internal ID: c3cf8953-0339-4f53-abec-b83f5bfc7036
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-but-1-enyl-4-prop-1-enyl-2H-furan-5-one
• InChI: InChI=1S/C11H14O2/c1-3-5-7-9-8-13-11(12)10(9)6-4-2/h4-7H,3,8H2,1-2H3
• InChI Key: LUTAEYHZVSOFCK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.9318	93.18%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5994	59.94%
OATP2B1 inhibitior	-	0.8644	86.44%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7377	73.77%
P-glycoprotein inhibitior	-	0.9785	97.85%
P-glycoprotein substrate	-	0.9075	90.75%
CYP3A4 substrate	-	0.6193	61.93%
CYP2C9 substrate	-	0.6247	62.47%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.9426	94.26%
CYP2C9 inhibition	-	0.8376	83.76%
CYP2C19 inhibition	-	0.7567	75.67%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.5952	59.52%
CYP2C8 inhibition	-	0.9595	95.95%
CYP inhibitory promiscuity	-	0.5435	54.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5976	59.76%
Eye corrosion	-	0.5644	56.44%
Eye irritation	+	0.9252	92.52%
Skin irritation	+	0.5376	53.76%
Skin corrosion	-	0.8762	87.62%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5521	55.21%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.5748	57.48%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5732	57.32%
Acute Oral Toxicity (c)	III	0.8405	84.05%
Estrogen receptor binding	-	0.8522	85.22%
Androgen receptor binding	-	0.7552	75.52%
Thyroid receptor binding	-	0.7493	74.93%
Glucocorticoid receptor binding	-	0.8949	89.49%
Aromatase binding	-	0.6781	67.81%
PPAR gamma	-	0.6948	69.48%
Honey bee toxicity	-	0.9000	90.00%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9413	94.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.27%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.06%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.84%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.50%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.35%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583515
• LOTUS: LTS0220440
• wikiData: Q75063432