7-(3-Methyl-4-oxo-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid

Details

• Internal ID: d7604e07-c1af-408b-932c-73e546c066c4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 7-(3-methyl-4-oxo-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid
• InChI: InChI=1S/C15H21NO4/c1-11-12(7-4-2-3-5-9-14(17)18)20-13-8-6-10-16(13)15(11)19/h5,9,13H,2-4,6-8,10H2,1H3,(H,17,18)
• InChI Key: VAXDOPFIFJJTAB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₄
• Molecular Weight: 279.33 g/mol
• Exact Mass: 279.14705815 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9235	92.35%
Caco-2	+	0.8104	81.04%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7931	79.31%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8837	88.37%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6363	63.63%
P-glycoprotein inhibitior	-	0.8088	80.88%
P-glycoprotein substrate	-	0.7490	74.90%
CYP3A4 substrate	+	0.5572	55.72%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8922	89.22%
CYP3A4 inhibition	-	0.9764	97.64%
CYP2C9 inhibition	-	0.9221	92.21%
CYP2C19 inhibition	-	0.8802	88.02%
CYP2D6 inhibition	-	0.9589	95.89%
CYP1A2 inhibition	-	0.7254	72.54%
CYP2C8 inhibition	-	0.8665	86.65%
CYP inhibitory promiscuity	-	0.9449	94.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4968	49.68%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8874	88.74%
Skin irritation	-	0.7656	76.56%
Skin corrosion	-	0.9173	91.73%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5730	57.30%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5656	56.56%
skin sensitisation	-	0.8798	87.98%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7175	71.75%
Acute Oral Toxicity (c)	III	0.6556	65.56%
Estrogen receptor binding	+	0.5449	54.49%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5268	52.68%
Glucocorticoid receptor binding	+	0.5449	54.49%
Aromatase binding	-	0.6687	66.87%
PPAR gamma	-	0.5546	55.46%
Honey bee toxicity	-	0.9663	96.63%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7837	78.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.43%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.20%	99.23%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.12%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.92%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.92%	99.17%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.92%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.65%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.18%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.91%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.32%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	80.79%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.04%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162860761
• LOTUS: LTS0060896
• wikiData: Q104199178