Asperdurin

Details

• Internal ID: 5ebdcafd-bc08-4097-926c-f00a12cbea40
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
• InChI: InChI=1S/C15H18O5/c1-7(2)5-6-9-10-11(15(18)20-14(10)17)13(19-4)8(3)12(9)16/h5,14,16-17H,6H2,1-4H3
• InChI Key: REEGLVNJQGPQSY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 118446-32-5
• 3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
• DTXSID90922681
• 1(3H)-Isobenzofuranone, 3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methyl-2-butenyl)-, (+-)-
• 3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-en-1-yl)-2-benzofuran-1(3H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.6152	61.52%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7285	72.85%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.7646	76.46%
OATP1B3 inhibitior	+	0.8761	87.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7546	75.46%
P-glycoprotein inhibitior	-	0.8436	84.36%
P-glycoprotein substrate	-	0.8892	88.92%
CYP3A4 substrate	+	0.5434	54.34%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.6596	65.96%
CYP2C9 inhibition	+	0.7673	76.73%
CYP2C19 inhibition	+	0.7615	76.15%
CYP2D6 inhibition	-	0.7154	71.54%
CYP1A2 inhibition	+	0.8676	86.76%
CYP2C8 inhibition	-	0.8178	81.78%
CYP inhibitory promiscuity	+	0.8838	88.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9425	94.25%
Carcinogenicity (trinary)	Non-required	0.5222	52.22%
Eye corrosion	-	0.9831	98.31%
Eye irritation	+	0.5611	56.11%
Skin irritation	-	0.7543	75.43%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	+	0.6046	60.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5546	55.46%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7317	73.17%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8075	80.75%
Acute Oral Toxicity (c)	II	0.3697	36.97%
Estrogen receptor binding	+	0.7347	73.47%
Androgen receptor binding	-	0.6252	62.52%
Thyroid receptor binding	+	0.5551	55.51%
Glucocorticoid receptor binding	+	0.7384	73.84%
Aromatase binding	-	0.6001	60.01%
PPAR gamma	+	0.8216	82.16%
Honey bee toxicity	-	0.8558	85.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9924	99.24%

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	94.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.77%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.13%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.00%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.00%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.38%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.74%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.64%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.75%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.46%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 164064
• LOTUS: LTS0210274
• wikiData: Q77383626