Csypyrone B2

Details

• Internal ID: 6c9fddc1-05d5-4fa2-b372-f28a4062601c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid
• SMILES (Canonical): CC(=O)C1=C(C=C(OC1=O)CCCC(=O)O)O
• SMILES (Isomeric): CC(=O)C1=C(C=C(OC1=O)CCCC(=O)O)O
• InChI: InChI=1S/C11H12O6/c1-6(12)10-8(13)5-7(17-11(10)16)3-2-4-9(14)15/h5,13H,2-4H2,1H3,(H,14,15)
• InChI Key: ZYJVKDQYGKXGIF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₆
• Molecular Weight: 240.21 g/mol
• Exact Mass: 240.06338810 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7611	76.11%
Caco-2	+	0.6719	67.19%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9056	90.56%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8745	87.45%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9080	90.80%
P-glycoprotein inhibitior	-	0.9684	96.84%
P-glycoprotein substrate	-	0.8944	89.44%
CYP3A4 substrate	-	0.5921	59.21%
CYP2C9 substrate	+	0.8398	83.98%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.8942	89.42%
CYP2C9 inhibition	-	0.8331	83.31%
CYP2C19 inhibition	-	0.8903	89.03%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.9426	94.26%
CYP2C8 inhibition	-	0.8147	81.47%
CYP inhibitory promiscuity	-	0.9726	97.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8715	87.15%
Carcinogenicity (trinary)	Non-required	0.7179	71.79%
Eye corrosion	-	0.9673	96.73%
Eye irritation	+	0.6855	68.55%
Skin irritation	-	0.5959	59.59%
Skin corrosion	-	0.7917	79.17%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6880	68.80%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8348	83.48%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7916	79.16%
Acute Oral Toxicity (c)	III	0.4816	48.16%
Estrogen receptor binding	-	0.8063	80.63%
Androgen receptor binding	-	0.6338	63.38%
Thyroid receptor binding	-	0.8655	86.55%
Glucocorticoid receptor binding	+	0.6172	61.72%
Aromatase binding	-	0.7577	75.77%
PPAR gamma	+	0.5938	59.38%
Honey bee toxicity	-	0.9768	97.68%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.4108	41.08%

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	98.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.33%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.95%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.58%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.53%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.88%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.13%	85.30%

Plants that contains it

• Aloe arborescens

Cross-Links

• PubChem: 71519960
• LOTUS: LTS0262547
• wikiData: Q105352897