Asperfuranone A

Details

• Internal ID: ad83b2a3-200b-4ee2-bcb4-55626907fca5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
• InChI: InChI=1S/C14H20O3/c1-4-7-12-10-13(16)14(3,17-12)9-6-5-8-11(2)15/h4,6-7,9-11,15H,5,8H2,1-3H3/b7-4+,9-6+/t11-,14-/m1/s1
• InChI Key: XFUAVRYAHSXKSP-PLTNAQLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7970	79.70%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6201	62.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8331	83.31%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6923	69.23%
P-glycoprotein inhibitior	-	0.9811	98.11%
P-glycoprotein substrate	-	0.8293	82.93%
CYP3A4 substrate	+	0.5228	52.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	-	0.8545	85.45%
CYP2C9 inhibition	-	0.9003	90.03%
CYP2C19 inhibition	-	0.8717	87.17%
CYP2D6 inhibition	-	0.9495	94.95%
CYP1A2 inhibition	-	0.7440	74.40%
CYP2C8 inhibition	-	0.9383	93.83%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5323	53.23%
Eye corrosion	-	0.9629	96.29%
Eye irritation	-	0.9481	94.81%
Skin irritation	+	0.6332	63.32%
Skin corrosion	-	0.7999	79.99%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4774	47.74%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5377	53.77%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5295	52.95%
Acute Oral Toxicity (c)	III	0.5593	55.93%
Estrogen receptor binding	+	0.5352	53.52%
Androgen receptor binding	-	0.5868	58.68%
Thyroid receptor binding	-	0.5463	54.63%
Glucocorticoid receptor binding	-	0.6313	63.13%
Aromatase binding	-	0.5063	50.63%
PPAR gamma	-	0.5893	58.93%
Honey bee toxicity	-	0.9024	90.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.4495	44.95%

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	95.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.55%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.22%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.52%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	83.51%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.47%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.69%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.32%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.41%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.34%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683352
• LOTUS: LTS0249986
• wikiData: Q105327303