Csypyrone B3

Details

• Internal ID: 1423007e-5453-4302-88cb-c3720a35d7ac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 5-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)pentanoic acid
• InChI: InChI=1S/C12H14O6/c1-7(13)11-9(14)6-8(18-12(11)17)4-2-3-5-10(15)16/h6,14H,2-5H2,1H3,(H,15,16)
• InChI Key: ALPIZIJBAXVJRC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₆
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.07903816 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7863	78.63%
Caco-2	+	0.6136	61.36%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9231	92.31%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8675	86.75%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7148	71.48%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.8841	88.41%
CYP3A4 substrate	-	0.5780	57.80%
CYP2C9 substrate	+	0.8398	83.98%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.8233	82.33%
CYP2C9 inhibition	-	0.8238	82.38%
CYP2C19 inhibition	-	0.8230	82.30%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	-	0.9197	91.97%
CYP2C8 inhibition	-	0.8405	84.05%
CYP inhibitory promiscuity	-	0.9684	96.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8715	87.15%
Carcinogenicity (trinary)	Non-required	0.7196	71.96%
Eye corrosion	-	0.9730	97.30%
Eye irritation	+	0.8529	85.29%
Skin irritation	-	0.6463	64.63%
Skin corrosion	-	0.8693	86.93%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6266	62.66%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7773	77.73%
Acute Oral Toxicity (c)	III	0.5822	58.22%
Estrogen receptor binding	-	0.6935	69.35%
Androgen receptor binding	-	0.6073	60.73%
Thyroid receptor binding	-	0.8431	84.31%
Glucocorticoid receptor binding	+	0.7197	71.97%
Aromatase binding	-	0.6321	63.21%
PPAR gamma	+	0.6754	67.54%
Honey bee toxicity	-	0.9785	97.85%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.7806	78.06%

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	98.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.85%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.78%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.44%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.30%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.15%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.22%	83.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71519961
• LOTUS: LTS0236088
• wikiData: Q75069894