Conexipyrone A

Details

• Internal ID: c6279560-7a7f-4d93-bd6e-c6210ab1e2c1
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3,5-dimethyl-6-(2-methylpropyl)pyran-2-one
• SMILES (Canonical): CC1=C(OC(=O)C(=C1O)C)CC(C)C
• SMILES (Isomeric): CC1=C(OC(=O)C(=C1O)C)CC(C)C
• InChI: InChI=1S/C11H16O3/c1-6(2)5-9-7(3)10(12)8(4)11(13)14-9/h6,12H,5H2,1-4H3
• InChI Key: LSBCADQFYXWHRW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.16
• 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	+	0.9774	97.74%
Caco-2	+	0.8643	86.43%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8631	86.31%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8021	80.21%
OATP1B3 inhibitior	+	0.9704	97.04%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8586	85.86%
P-glycoprotein inhibitior	-	0.9218	92.18%
P-glycoprotein substrate	-	0.9381	93.81%
CYP3A4 substrate	-	0.6306	63.06%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.9226	92.26%
CYP2C9 inhibition	-	0.7455	74.55%
CYP2C19 inhibition	-	0.7978	79.78%
CYP2D6 inhibition	-	0.8758	87.58%
CYP1A2 inhibition	-	0.6398	63.98%
CYP2C8 inhibition	-	0.9739	97.39%
CYP inhibitory promiscuity	-	0.8873	88.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8639	86.39%
Carcinogenicity (trinary)	Non-required	0.7038	70.38%
Eye corrosion	-	0.9316	93.16%
Eye irritation	+	0.7940	79.40%
Skin irritation	-	0.5702	57.02%
Skin corrosion	-	0.8560	85.60%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5609	56.09%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.5874	58.74%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7158	71.58%
Acute Oral Toxicity (c)	III	0.4903	49.03%
Estrogen receptor binding	-	0.6948	69.48%
Androgen receptor binding	-	0.6331	63.31%
Thyroid receptor binding	+	0.5404	54.04%
Glucocorticoid receptor binding	-	0.6172	61.72%
Aromatase binding	-	0.7800	78.00%
PPAR gamma	-	0.6152	61.52%
Honey bee toxicity	-	0.9620	96.20%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9277	92.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.92%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.44%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.38%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	85.82%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.27%	89.34%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.54%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.51%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682344
• LOTUS: LTS0065573
• wikiData: Q105156450