15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one

Details

• Internal ID: 8ac0932d-5962-4a4d-a746-5b1e6956f9b3
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: 15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one
• SMILES (Canonical): C1CC[N+]2(CC3CC(C2C1)CN4C3CC(=O)C=C4)[O-]
• SMILES (Isomeric): C1CC[N+]2(CC3CC(C2C1)CN4C3CC(=O)C=C4)[O-]
• InChI: InChI=1S/C15H22N2O2/c18-13-4-5-16-9-11-7-12(14(16)8-13)10-17(19)6-2-1-3-15(11)17/h4-5,11-12,14-15H,1-3,6-10H2
• InChI Key: JFDGIEYDTGTBET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O₂
• Molecular Weight: 262.35 g/mol
• Exact Mass: 262.168127949 g/mol
• Topological Polar Surface Area (TPSA): 38.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 3
• 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	+	0.5868	58.68%
Caco-2	+	0.7240	72.40%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4667	46.67%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7421	74.21%
P-glycoprotein inhibitior	-	0.9118	91.18%
P-glycoprotein substrate	-	0.6609	66.09%
CYP3A4 substrate	+	0.5652	56.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7991	79.91%
CYP3A4 inhibition	-	0.7231	72.31%
CYP2C9 inhibition	-	0.8260	82.60%
CYP2C19 inhibition	-	0.8019	80.19%
CYP2D6 inhibition	-	0.9055	90.55%
CYP1A2 inhibition	-	0.7601	76.01%
CYP2C8 inhibition	-	0.8748	87.48%
CYP inhibitory promiscuity	-	0.7587	75.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4168	41.68%
Eye corrosion	-	0.9675	96.75%
Eye irritation	-	0.8789	87.89%
Skin irritation	-	0.7248	72.48%
Skin corrosion	-	0.9039	90.39%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7075	70.75%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8234	82.34%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7209	72.09%
Acute Oral Toxicity (c)	III	0.6317	63.17%
Estrogen receptor binding	-	0.5197	51.97%
Androgen receptor binding	+	0.6627	66.27%
Thyroid receptor binding	-	0.6831	68.31%
Glucocorticoid receptor binding	-	0.4865	48.65%
Aromatase binding	-	0.7594	75.94%
PPAR gamma	-	0.5273	52.73%
Honey bee toxicity	-	0.8815	88.15%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	-	0.8028	80.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1978	P11511	Cytochrome P450 19A1	92.97%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.93%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.57%	93.03%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.31%	94.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.54%	93.04%
CHEMBL2581	P07339	Cathepsin D	82.41%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	80.50%	95.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.35%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	80.25%	97.05%

Plants that contains it

• Lupinus angustifolius
• Lupinus pilosus

Cross-Links

• PubChem: 73201075
• LOTUS: LTS0231721
• wikiData: Q105126616