Tropine nonanoate

Details

• Internal ID: 0ccaacfc-a1a2-4dfd-8644-07f6f424b4f9
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) nonanoate
• SMILES (Canonical): CCCCCCCCC(=O)OC1CC2CCC(C1)N2C
• SMILES (Isomeric): CCCCCCCCC(=O)OC1CC2CCC(C1)N2C
• InChI: InChI=1S/C17H31NO2/c1-3-4-5-6-7-8-9-17(19)20-16-12-14-10-11-15(13-16)18(14)2/h14-16H,3-13H2,1-2H3
• InChI Key: MBJFPEAKHWYASN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₁NO₂
• Molecular Weight: 281.40 g/mol
• Exact Mass: 281.235479232 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 146018-90-8
• (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) nonanoate
• DTXSID70932748
• AKOS040735795
• 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl nonanoate
• Nonanoic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.8700	87.00%
Blood Brain Barrier	+	0.7858	78.58%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4202	42.02%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9342	93.42%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.6179	61.79%
P-glycoprotein inhibitior	-	0.8918	89.18%
P-glycoprotein substrate	-	0.5943	59.43%
CYP3A4 substrate	+	0.5643	56.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6884	68.84%
CYP3A4 inhibition	-	0.9808	98.08%
CYP2C9 inhibition	-	0.8530	85.30%
CYP2C19 inhibition	-	0.8808	88.08%
CYP2D6 inhibition	-	0.6154	61.54%
CYP1A2 inhibition	-	0.7596	75.96%
CYP2C8 inhibition	-	0.9488	94.88%
CYP inhibitory promiscuity	-	0.9332	93.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6736	67.36%
Eye corrosion	-	0.9774	97.74%
Eye irritation	+	0.6022	60.22%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.9054	90.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8510	85.10%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5899	58.99%
Acute Oral Toxicity (c)	III	0.6855	68.55%
Estrogen receptor binding	-	0.8235	82.35%
Androgen receptor binding	-	0.8380	83.80%
Thyroid receptor binding	-	0.5517	55.17%
Glucocorticoid receptor binding	-	0.6130	61.30%
Aromatase binding	-	0.7552	75.52%
PPAR gamma	-	0.5646	56.46%
Honey bee toxicity	-	0.9745	97.45%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6613	66.13%
Fish aquatic toxicity	-	0.4783	47.83%

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	98.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.17%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.69%	85.94%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.68%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.40%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.96%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	92.98%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.33%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.74%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.75%	96.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.64%	91.81%
CHEMBL299	P17252	Protein kinase C alpha	88.77%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.63%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.99%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.59%	97.50%
CHEMBL240	Q12809	HERG	85.46%	89.76%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.35%	97.21%
CHEMBL238	Q01959	Dopamine transporter	84.52%	95.88%
CHEMBL230	P35354	Cyclooxygenase-2	84.45%	89.63%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.54%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.47%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.85%	95.89%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.62%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.40%	94.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.70%	92.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.13%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.37%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	80.04%	97.79%

Plants that contains it

• Duboisia myoporoides

Cross-Links

• PubChem: 177828
• LOTUS: LTS0039653
• wikiData: Q82908488