Pestalafuranone E

Details

• Internal ID: 82f65ecd-bb10-44c9-9252-f5bdc5c3de58
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-[[(2R,3R)-2,3-dimethyloxiran-2-yl]methyl]-4-propyl-2H-furan-5-one
• InChI: InChI=1S/C12H18O3/c1-4-5-10-9(7-14-11(10)13)6-12(3)8(2)15-12/h8H,4-7H2,1-3H3/t8-,12-/m1/s1
• InChI Key: HGCDQKTVALTDFU-PRHODGIISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8940	89.40%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6726	67.26%
OATP2B1 inhibitior	-	0.8436	84.36%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.9306	93.06%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	-	0.8118	81.18%
CYP3A4 substrate	+	0.5066	50.66%
CYP2C9 substrate	+	0.5858	58.58%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.6701	67.01%
CYP2C9 inhibition	-	0.8148	81.48%
CYP2C19 inhibition	-	0.7775	77.75%
CYP2D6 inhibition	-	0.9019	90.19%
CYP1A2 inhibition	-	0.5563	55.63%
CYP2C8 inhibition	-	0.9372	93.72%
CYP inhibitory promiscuity	-	0.7722	77.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5611	56.11%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.8498	84.98%
Skin irritation	-	0.6192	61.92%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5548	55.48%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7426	74.26%
skin sensitisation	-	0.6460	64.60%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6459	64.59%
Acute Oral Toxicity (c)	III	0.6645	66.45%
Estrogen receptor binding	-	0.8033	80.33%
Androgen receptor binding	+	0.5212	52.12%
Thyroid receptor binding	-	0.5868	58.68%
Glucocorticoid receptor binding	-	0.6593	65.93%
Aromatase binding	-	0.8485	84.85%
PPAR gamma	-	0.6190	61.90%
Honey bee toxicity	-	0.8834	88.34%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9772	97.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.41%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.76%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.27%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.03%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	83.11%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.49%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.21%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	80.84%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586151
• LOTUS: LTS0132830
• wikiData: Q77500050