Fusarpyrone A

Details

• Internal ID: 927c1f2b-300b-42ca-958a-6a305ee3fa4b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(Z)-but-2-en-2-yl]-3-(hydroxymethyl)pyran-2-one
• SMILES (Canonical): CC=C(C)C1=CC=C(C(=O)O1)CO
• SMILES (Isomeric): C/C=C(/C)\C1=CC=C(C(=O)O1)CO
• InChI: InChI=1S/C10H12O3/c1-3-7(2)9-5-4-8(6-11)10(12)13-9/h3-5,11H,6H2,1-2H3/b7-3-
• InChI Key: HSRZSUUQIFGNJF-CLTKARDFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.8435	84.35%
Blood Brain Barrier	+	0.5178	51.78%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8746	87.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.9758	97.58%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8745	87.45%
P-glycoprotein inhibitior	-	0.9702	97.02%
P-glycoprotein substrate	-	0.9381	93.81%
CYP3A4 substrate	-	0.6402	64.02%
CYP2C9 substrate	-	0.8262	82.62%
CYP2D6 substrate	-	0.8646	86.46%
CYP3A4 inhibition	-	0.8017	80.17%
CYP2C9 inhibition	-	0.8735	87.35%
CYP2C19 inhibition	+	0.5415	54.15%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.5598	55.98%
CYP2C8 inhibition	-	0.9088	90.88%
CYP inhibitory promiscuity	-	0.5206	52.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8158	81.58%
Carcinogenicity (trinary)	Non-required	0.7393	73.93%
Eye corrosion	-	0.9316	93.16%
Eye irritation	+	0.6656	66.56%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7048	70.48%
Micronuclear	+	0.5033	50.33%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.5317	53.17%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6722	67.22%
Acute Oral Toxicity (c)	III	0.6231	62.31%
Estrogen receptor binding	-	0.7868	78.68%
Androgen receptor binding	-	0.6467	64.67%
Thyroid receptor binding	-	0.7620	76.20%
Glucocorticoid receptor binding	-	0.8005	80.05%
Aromatase binding	-	0.6282	62.82%
PPAR gamma	-	0.7956	79.56%
Honey bee toxicity	-	0.8723	87.23%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8679	86.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.29%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.30%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	89.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	84.48%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.43%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.22%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.18%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.43%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.34%	90.24%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.04%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102442334
• LOTUS: LTS0087176
• wikiData: Q77496308