9-Methyl-8-azatetracyclo[5.5.3.01,8.04,9]pentadec-5-ene

Details

• Internal ID: fd1d6365-02ec-47c7-9e23-f45b9f3790ce
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: 9-methyl-8-azatetracyclo[5.5.3.01,8.04,9]pentadec-5-ene
• InChI: InChI=1S/C15H23N/c1-14-8-3-10-15-9-2-4-13(16(14)15)6-5-12(14)7-11-15/h5-6,12-13H,2-4,7-11H2,1H3
• InChI Key: YXWOUJYNFPKTLH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃N
• Molecular Weight: 217.35 g/mol
• Exact Mass: 217.183049738 g/mol
• Topological Polar Surface Area (TPSA): 3.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.8819	88.19%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4530	45.30%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6179	61.79%
P-glycoprotein inhibitior	-	0.9598	95.98%
P-glycoprotein substrate	-	0.8726	87.26%
CYP3A4 substrate	+	0.5177	51.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.8841	88.41%
CYP2C9 inhibition	-	0.7722	77.22%
CYP2C19 inhibition	-	0.5649	56.49%
CYP2D6 inhibition	-	0.7866	78.66%
CYP1A2 inhibition	-	0.8498	84.98%
CYP2C8 inhibition	-	0.8620	86.20%
CYP inhibitory promiscuity	-	0.6560	65.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.7976	79.76%
Eye irritation	+	0.5991	59.91%
Skin irritation	+	0.5269	52.69%
Skin corrosion	+	0.6752	67.52%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4681	46.81%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5459	54.59%
skin sensitisation	-	0.6785	67.85%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6423	64.23%
Acute Oral Toxicity (c)	III	0.5985	59.85%
Estrogen receptor binding	-	0.8230	82.30%
Androgen receptor binding	-	0.7290	72.90%
Thyroid receptor binding	-	0.6524	65.24%
Glucocorticoid receptor binding	-	0.7183	71.83%
Aromatase binding	-	0.6989	69.89%
PPAR gamma	-	0.8764	87.64%
Honey bee toxicity	-	0.8657	86.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9104	91.04%

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	95.87%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.77%	97.25%
CHEMBL238	Q01959	Dopamine transporter	90.89%	95.88%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	86.80%	88.81%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.95%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.71%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.41%	82.69%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.01%	99.18%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.80%	99.29%
CHEMBL2581	P07339	Cathepsin D	81.75%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.42%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.42%	97.14%

Plants that contains it

• Poranthera corymbosa

Cross-Links

• PubChem: 12314469
• LOTUS: LTS0171718
• wikiData: Q105368253