Setosphapyrone C

Details

• Internal ID: 24fca5a0-7e25-4572-b864-6e07232798bd
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoic acid
• SMILES (Canonical): CC1=C(C(=CC(=O)O1)OC)CCCC(=O)O
• SMILES (Isomeric): CC1=C(C(=CC(=O)O1)OC)CCCC(=O)O
• InChI: InChI=1S/C11H14O5/c1-7-8(4-3-5-10(12)13)9(15-2)6-11(14)16-7/h6H,3-5H2,1-2H3,(H,12,13)
• InChI Key: ZMBGNPQCIINEBT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL4210364
• 4-(4-methoxy-6-methyl-2-oxo-2h-pyran-5-yl)butanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9015	90.15%
Caco-2	+	0.8329	83.29%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8625	86.25%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.8726	87.26%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8108	81.08%
P-glycoprotein inhibitior	-	0.9558	95.58%
P-glycoprotein substrate	-	0.9073	90.73%
CYP3A4 substrate	-	0.5647	56.47%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8965	89.65%
CYP3A4 inhibition	-	0.9163	91.63%
CYP2C9 inhibition	-	0.8884	88.84%
CYP2C19 inhibition	-	0.8467	84.67%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.8517	85.17%
CYP2C8 inhibition	-	0.6348	63.48%
CYP inhibitory promiscuity	-	0.9359	93.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8815	88.15%
Carcinogenicity (trinary)	Non-required	0.7718	77.18%
Eye corrosion	-	0.9724	97.24%
Eye irritation	+	0.6012	60.12%
Skin irritation	-	0.6898	68.98%
Skin corrosion	-	0.8985	89.85%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4756	47.56%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9025	90.25%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8462	84.62%
Acute Oral Toxicity (c)	III	0.5183	51.83%
Estrogen receptor binding	-	0.8466	84.66%
Androgen receptor binding	-	0.6183	61.83%
Thyroid receptor binding	-	0.8717	87.17%
Glucocorticoid receptor binding	-	0.5953	59.53%
Aromatase binding	-	0.7140	71.40%
PPAR gamma	-	0.5570	55.70%
Honey bee toxicity	-	0.9597	95.97%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.7001	70.01%

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	95.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.90%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.99%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.41%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.62%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.94%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	86.55%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.60%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.66%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.51%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129884982
• LOTUS: LTS0226222
• wikiData: Q104202540