methyl 7-(hydroxymethyl)-2-(4-methoxy-4-oxobutyl)-1-oxo-5,7a-dihydro-4aH-cyclopenta[c]pyridine-4-carboxylate

Details

• Internal ID: 13949683-ca98-4f64-adcd-e6884d05129d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl 7-(hydroxymethyl)-2-(4-methoxy-4-oxobutyl)-1-oxo-5,7a-dihydro-4aH-cyclopenta[c]pyridine-4-carboxylate
• InChI: InChI=1S/C16H21NO6/c1-22-13(19)4-3-7-17-8-12(16(21)23-2)11-6-5-10(9-18)14(11)15(17)20/h5,8,11,14,18H,3-4,6-7,9H2,1-2H3
• InChI Key: KVMRRASZAWOPTJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₆
• Molecular Weight: 323.34 g/mol
• Exact Mass: 323.13688739 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 6
• 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	+	0.7770	77.70%
Caco-2	+	0.7115	71.15%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7663	76.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8954	89.54%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8297	82.97%
P-glycoprotein inhibitior	-	0.9179	91.79%
P-glycoprotein substrate	-	0.6086	60.86%
CYP3A4 substrate	+	0.6134	61.34%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.9380	93.80%
CYP2C9 inhibition	-	0.7935	79.35%
CYP2C19 inhibition	-	0.7945	79.45%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.6488	64.88%
CYP2C8 inhibition	-	0.8003	80.03%
CYP inhibitory promiscuity	-	0.7169	71.69%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6196	61.96%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9533	95.33%
Skin irritation	-	0.7613	76.13%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5616	56.16%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5314	53.14%
skin sensitisation	-	0.8696	86.96%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5622	56.22%
Acute Oral Toxicity (c)	III	0.6293	62.93%
Estrogen receptor binding	-	0.5284	52.84%
Androgen receptor binding	-	0.5195	51.95%
Thyroid receptor binding	-	0.6529	65.29%
Glucocorticoid receptor binding	+	0.6598	65.98%
Aromatase binding	-	0.6579	65.79%
PPAR gamma	-	0.7377	73.77%
Honey bee toxicity	-	0.9256	92.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.6817	68.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.00%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.67%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	84.74%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.53%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.58%	95.17%
CHEMBL4208	P20618	Proteasome component C5	81.46%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.35%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.29%	91.07%

Plants that contains it

• Genipa americana

Cross-Links

• PubChem: 73298976
• LOTUS: LTS0269448
• wikiData: Q105146622