[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl acetate

Details

• Internal ID: 1d1de4b3-acc1-45f8-8aae-f8f34c8f94ad
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Lupinine-type alkaloids
• IUPAC Name: [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl acetate
• InChI: InChI=1S/C12H21NO2/c1-10(14)15-9-11-5-4-8-13-7-3-2-6-12(11)13/h11-12H,2-9H2,1H3/t11-,12-/m1/s1
• InChI Key: WRCNAOJPCHQUCI-VXGBXAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₁NO₂
• Molecular Weight: 211.30 g/mol
• Exact Mass: 211.157228913 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.7665	76.65%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5787	57.87%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9476	94.76%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.6958	69.58%
P-glycoprotein inhibitior	-	0.9656	96.56%
P-glycoprotein substrate	-	0.8616	86.16%
CYP3A4 substrate	-	0.5857	58.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3830	38.30%
CYP3A4 inhibition	-	0.8568	85.68%
CYP2C9 inhibition	-	0.5512	55.12%
CYP2C19 inhibition	-	0.7696	76.96%
CYP2D6 inhibition	-	0.8032	80.32%
CYP1A2 inhibition	+	0.7366	73.66%
CYP2C8 inhibition	-	0.9653	96.53%
CYP inhibitory promiscuity	-	0.7496	74.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6111	61.11%
Eye corrosion	-	0.9289	92.89%
Eye irritation	+	0.7661	76.61%
Skin irritation	-	0.6282	62.82%
Skin corrosion	-	0.8645	86.45%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5838	58.38%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8030	80.30%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5583	55.83%
Acute Oral Toxicity (c)	III	0.5734	57.34%
Estrogen receptor binding	-	0.9161	91.61%
Androgen receptor binding	-	0.7709	77.09%
Thyroid receptor binding	-	0.8090	80.90%
Glucocorticoid receptor binding	-	0.7100	71.00%
Aromatase binding	-	0.8053	80.53%
PPAR gamma	-	0.9054	90.54%
Honey bee toxicity	-	0.9698	96.98%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5050	50.50%
Fish aquatic toxicity	-	0.5000	50.00%

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	97.93%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.85%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.83%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.51%	93.04%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.11%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.00%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.71%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.56%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.52%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.75%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.22%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 904667
• LOTUS: LTS0236138
• wikiData: Q105311164