11-Ethyl-16,18,20-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosane-5,8,9-triol

Details

• Internal ID: 4bcf659c-f83d-490a-8155-96a3c65708b5
• Taxonomy: Organoheterocyclic compounds > Azepanes
• IUPAC Name: 11-ethyl-16,18,20-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosane-5,8,9-triol
• InChI: InChI=1S/C26H43NO7/c1-6-27-12-23(13-31-2)8-7-18(33-4)25-16-9-14-17(32-3)11-24(29,10-15(16)19(14)28)26(30,22(25)27)21(34-5)20(23)25/h14-22,28-30H,6-13H2,1-5H3
• InChI Key: VJDAZPBBKQWBNW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₃NO₇
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.30395271 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6752	67.52%
Caco-2	-	0.6560	65.60%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5931	59.31%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5800	58.00%
P-glycoprotein inhibitior	-	0.8910	89.10%
P-glycoprotein substrate	+	0.6043	60.43%
CYP3A4 substrate	+	0.7090	70.90%
CYP2C9 substrate	-	0.8202	82.02%
CYP2D6 substrate	+	0.3924	39.24%
CYP3A4 inhibition	-	0.8536	85.36%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9078	90.78%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9356	93.56%
CYP2C8 inhibition	+	0.5948	59.48%
CYP inhibitory promiscuity	-	0.9714	97.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6008	60.08%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9131	91.31%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	-	0.6534	65.34%
Human Ether-a-go-go-Related Gene inhibition	+	0.6979	69.79%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5588	55.88%
skin sensitisation	-	0.8632	86.32%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8413	84.13%
Acute Oral Toxicity (c)	III	0.4482	44.82%
Estrogen receptor binding	+	0.7197	71.97%
Androgen receptor binding	+	0.7175	71.75%
Thyroid receptor binding	+	0.6453	64.53%
Glucocorticoid receptor binding	-	0.5147	51.47%
Aromatase binding	+	0.6777	67.77%
PPAR gamma	+	0.6354	63.54%
Honey bee toxicity	-	0.7612	76.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.6257	62.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.25%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.57%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.38%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.46%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	93.38%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.77%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.69%	95.58%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	87.67%	95.52%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.30%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.86%	95.36%
CHEMBL2996	Q05655	Protein kinase C delta	84.56%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.53%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.27%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.88%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	83.42%	95.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.02%	97.14%
CHEMBL4302	P08183	P-glycoprotein 1	82.63%	92.98%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.29%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.23%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.06%	95.17%
CHEMBL3820	P35557	Hexokinase type IV	81.90%	91.96%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.81%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.05%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.62%	90.17%

Plants that contains it

• Delphinium leroyi

Cross-Links

• PubChem: 162986045
• LOTUS: LTS0207262
• wikiData: Q105287160