(4-Ethyl-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl) acetate

Details

• Internal ID: 117fe006-3ef4-4dab-a91c-b44dd142eec7
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (4-ethyl-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl) acetate
• InChI: InChI=1S/C20H29NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3
• InChI Key: JXBORMBEFXOVIC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₉NO₆
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.19948764 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9582	95.82%
Caco-2	+	0.6246	62.46%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5098	50.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7009	70.09%
P-glycoprotein inhibitior	-	0.6298	62.98%
P-glycoprotein substrate	+	0.6474	64.74%
CYP3A4 substrate	+	0.6483	64.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7071	70.71%
CYP3A4 inhibition	-	0.5462	54.62%
CYP2C9 inhibition	-	0.9269	92.69%
CYP2C19 inhibition	-	0.8848	88.48%
CYP2D6 inhibition	-	0.8578	85.78%
CYP1A2 inhibition	-	0.8763	87.63%
CYP2C8 inhibition	-	0.7298	72.98%
CYP inhibitory promiscuity	-	0.8962	89.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Danger	0.6458	64.58%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9778	97.78%
Skin irritation	-	0.7315	73.15%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4801	48.01%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.9750	97.50%
skin sensitisation	-	0.8031	80.31%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5280	52.80%
Acute Oral Toxicity (c)	III	0.4889	48.89%
Estrogen receptor binding	+	0.6302	63.02%
Androgen receptor binding	+	0.6575	65.75%
Thyroid receptor binding	-	0.7241	72.41%
Glucocorticoid receptor binding	+	0.6562	65.62%
Aromatase binding	-	0.7390	73.90%
PPAR gamma	-	0.7010	70.10%
Honey bee toxicity	-	0.7796	77.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8896	88.96%

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	98.60%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.43%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.46%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.07%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.22%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.23%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.60%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.23%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.09%	93.04%
CHEMBL5028	O14672	ADAM10	81.66%	97.50%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.15%	89.00%

Plants that contains it

• Ligularia tsangchanensis

Cross-Links

• PubChem: 85387262
• LOTUS: LTS0105166
• wikiData: Q105136503