Nigrosporapyrone D

Details

• Internal ID: 24139528-9f3d-4096-af5d-ad74902d1db3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 6-acetyl-4-methoxypyran-2-one
• SMILES (Canonical): CC(=O)C1=CC(=CC(=O)O1)OC
• SMILES (Isomeric): CC(=O)C1=CC(=CC(=O)O1)OC
• InChI: InChI=1S/C8H8O4/c1-5(9)7-3-6(11-2)4-8(10)12-7/h3-4H,1-2H3
• InChI Key: MELHVRFNTXYFMN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₄
• Molecular Weight: 168.15 g/mol
• Exact Mass: 168.04225873 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 6-acetyl-4-methoxypyran-2-one
• CHEBI:189132

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9404	94.04%
Caco-2	+	0.6516	65.16%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7568	75.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9523	95.23%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8927	89.27%
P-glycoprotein inhibitior	-	0.9307	93.07%
P-glycoprotein substrate	-	0.9738	97.38%
CYP3A4 substrate	-	0.6417	64.17%
CYP2C9 substrate	-	0.7991	79.91%
CYP2D6 substrate	-	0.8604	86.04%
CYP3A4 inhibition	-	0.9044	90.44%
CYP2C9 inhibition	-	0.9641	96.41%
CYP2C19 inhibition	-	0.7488	74.88%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	-	0.5146	51.46%
CYP2C8 inhibition	-	0.9300	93.00%
CYP inhibitory promiscuity	-	0.8533	85.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8059	80.59%
Carcinogenicity (trinary)	Non-required	0.6659	66.59%
Eye corrosion	+	0.4651	46.51%
Eye irritation	+	0.9325	93.25%
Skin irritation	-	0.5930	59.30%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6713	67.13%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9301	93.01%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4583	45.83%
Acute Oral Toxicity (c)	III	0.7068	70.68%
Estrogen receptor binding	-	0.8600	86.00%
Androgen receptor binding	-	0.5299	52.99%
Thyroid receptor binding	-	0.7735	77.35%
Glucocorticoid receptor binding	-	0.7561	75.61%
Aromatase binding	-	0.7592	75.92%
PPAR gamma	-	0.7632	76.32%
Honey bee toxicity	-	0.9153	91.53%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.3879	38.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.63%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.09%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.01%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.59%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.92%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.44%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.83%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.41%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.40%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	81.36%	94.73%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 42611989
• LOTUS: LTS0000393
• wikiData: Q105274804