Strefuranone A

Details

• Internal ID: 4e1f7fdc-22df-421c-80e2-fc86f9b5741b
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-hydroxy-2-(hydroxymethyl)-5-(2-methylbut-2-enoyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one
• InChI: InChI=1S/C14H18O5/c1-3-8(2)12(16)9-4-5-11-10(6-9)13(17)14(18,7-15)19-11/h3,9,15,18H,4-7H2,1-2H3
• InChI Key: NCCLEHOFNLXKBC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8671	86.71%
Caco-2	-	0.5176	51.76%
Blood Brain Barrier	+	0.5619	56.19%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8691	86.91%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.7612	76.12%
OCT2 inhibitior	-	0.6292	62.92%
BSEP inhibitior	-	0.7469	74.69%
P-glycoprotein inhibitior	-	0.9590	95.90%
P-glycoprotein substrate	-	0.8555	85.55%
CYP3A4 substrate	+	0.5516	55.16%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.6870	68.70%
CYP2C9 inhibition	-	0.8724	87.24%
CYP2C19 inhibition	-	0.9028	90.28%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.7479	74.79%
CYP2C8 inhibition	-	0.7683	76.83%
CYP inhibitory promiscuity	-	0.9551	95.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4862	48.62%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.8408	84.08%
Skin irritation	-	0.5196	51.96%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4789	47.89%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5461	54.61%
skin sensitisation	-	0.8875	88.75%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6549	65.49%
Acute Oral Toxicity (c)	III	0.5864	58.64%
Estrogen receptor binding	-	0.6115	61.15%
Androgen receptor binding	+	0.6031	60.31%
Thyroid receptor binding	-	0.5486	54.86%
Glucocorticoid receptor binding	+	0.5849	58.49%
Aromatase binding	-	0.5291	52.91%
PPAR gamma	-	0.5543	55.43%
Honey bee toxicity	-	0.9129	91.29%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8842	88.42%

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	95.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.94%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.52%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.85%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.51%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.39%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.02%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591615
• LOTUS: LTS0020968
• wikiData: Q105261280