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

Details

• Internal ID: 60972bd5-d279-4f5d-acbc-6cf51fe4d10a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanocapsine-type alkaloids
• IUPAC Name: 22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-amine
• SMILES (Canonical): CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)N)C)C)C)NC1)OC
• SMILES (Isomeric): CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)N)C)C)C)NC1)OC
• InChI: InChI=1S/C28H48N2O2/c1-16-14-28(31-5)25(30-15-16)17(2)24-23(32-28)13-22-20-7-6-18-12-19(29)8-10-26(18,3)21(20)9-11-27(22,24)4/h16-25,30H,6-15,29H2,1-5H3
• InChI Key: CZUMLLIFTGQZSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈N₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.37157878 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.96
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9249	92.49%
Caco-2	-	0.5873	58.73%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7359	73.59%
OATP2B1 inhibitior	-	0.5753	57.53%
OATP1B1 inhibitior	+	0.9119	91.19%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.5618	56.18%
P-glycoprotein inhibitior	-	0.5914	59.14%
P-glycoprotein substrate	+	0.6042	60.42%
CYP3A4 substrate	+	0.7213	72.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3494	34.94%
CYP3A4 inhibition	-	0.9732	97.32%
CYP2C9 inhibition	-	0.8892	88.92%
CYP2C19 inhibition	-	0.7841	78.41%
CYP2D6 inhibition	-	0.7886	78.86%
CYP1A2 inhibition	-	0.9096	90.96%
CYP2C8 inhibition	+	0.5515	55.15%
CYP inhibitory promiscuity	-	0.9396	93.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5887	58.87%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.9403	94.03%
Skin irritation	-	0.7078	70.78%
Skin corrosion	-	0.8655	86.55%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6637	66.37%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.6831	68.31%
skin sensitisation	-	0.8214	82.14%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7603	76.03%
Acute Oral Toxicity (c)	III	0.5464	54.64%
Estrogen receptor binding	+	0.7164	71.64%
Androgen receptor binding	+	0.6164	61.64%
Thyroid receptor binding	+	0.6497	64.97%
Glucocorticoid receptor binding	+	0.7363	73.63%
Aromatase binding	+	0.7589	75.89%
PPAR gamma	+	0.6298	62.98%
Honey bee toxicity	-	0.5327	53.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.8216	82.16%

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	98.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.13%	97.09%
CHEMBL204	P00734	Thrombin	97.97%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.59%	97.25%
CHEMBL233	P35372	Mu opioid receptor	97.06%	97.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	96.29%	97.31%
CHEMBL2996	Q05655	Protein kinase C delta	94.18%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.68%	92.94%
CHEMBL3045	P05771	Protein kinase C beta	90.11%	97.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.93%	94.45%
CHEMBL1871	P10275	Androgen Receptor	89.66%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.58%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	88.69%	98.03%
CHEMBL4581	P52732	Kinesin-like protein 1	88.66%	93.18%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.60%	91.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.52%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.56%	92.88%
CHEMBL236	P41143	Delta opioid receptor	86.18%	99.35%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.87%	95.69%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.37%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.27%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.78%	95.89%
CHEMBL3920	Q04759	Protein kinase C theta	84.71%	97.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.73%	95.58%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	82.67%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.43%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.96%	96.77%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.92%	98.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.29%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	80.87%	95.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.79%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.60%	92.86%

Plants that contains it

• Solanum pseudocapsicum

Cross-Links

• PubChem: 73802040
• LOTUS: LTS0271637
• wikiData: Q104973154