22-Ethoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-ol

Details

• Internal ID: b727b0d7-b31a-4500-8f41-ebfb41431f0e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanocapsine-type alkaloids
• IUPAC Name: 22-ethoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-ol
• InChI: InChI=1S/C29H49NO3/c1-6-32-29-15-17(2)16-30-26(29)18(3)25-24(33-29)14-23-21-8-7-19-13-20(31)9-11-27(19,4)22(21)10-12-28(23,25)5/h17-26,30-31H,6-16H2,1-5H3
• InChI Key: NVXKWXXBWXGHPN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₉NO₃
• Molecular Weight: 459.70 g/mol
• Exact Mass: 459.37124443 g/mol
• Topological Polar Surface Area (TPSA): 50.70 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.38
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9417	94.17%
Caco-2	-	0.5988	59.88%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6159	61.59%
OATP2B1 inhibitior	-	0.5694	56.94%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6403	64.03%
P-glycoprotein inhibitior	-	0.5898	58.98%
P-glycoprotein substrate	+	0.6304	63.04%
CYP3A4 substrate	+	0.7308	73.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3706	37.06%
CYP3A4 inhibition	-	0.8568	85.68%
CYP2C9 inhibition	-	0.8749	87.49%
CYP2C19 inhibition	-	0.7075	70.75%
CYP2D6 inhibition	-	0.8009	80.09%
CYP1A2 inhibition	-	0.9184	91.84%
CYP2C8 inhibition	+	0.5496	54.96%
CYP inhibitory promiscuity	-	0.7812	78.12%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6529	65.29%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9264	92.64%
Skin irritation	-	0.7557	75.57%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.6808	68.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4125	41.25%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.7135	71.35%
skin sensitisation	-	0.8544	85.44%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7163	71.63%
Acute Oral Toxicity (c)	III	0.6057	60.57%
Estrogen receptor binding	+	0.7419	74.19%
Androgen receptor binding	+	0.6323	63.23%
Thyroid receptor binding	+	0.6549	65.49%
Glucocorticoid receptor binding	+	0.7516	75.16%
Aromatase binding	+	0.7461	74.61%
PPAR gamma	+	0.5954	59.54%
Honey bee toxicity	-	0.6189	61.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.6065	60.65%

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	98.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.27%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.85%	90.17%
CHEMBL233	P35372	Mu opioid receptor	93.80%	97.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.75%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.40%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.89%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.99%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.97%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.91%	97.79%
CHEMBL236	P41143	Delta opioid receptor	87.61%	99.35%
CHEMBL1871	P10275	Androgen Receptor	87.32%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	86.86%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.76%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.81%	92.88%
CHEMBL204	P00734	Thrombin	83.80%	96.01%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.56%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	83.39%	98.03%
CHEMBL3045	P05771	Protein kinase C beta	82.85%	97.63%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.82%	98.99%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.76%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.49%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.85%	97.28%

Plants that contains it

• Solanum thomasiifolium

Cross-Links

• PubChem: 73802044
• LOTUS: LTS0184757
• wikiData: Q105186469