(3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 3-methylbut-2-enoate

Details

• Internal ID: 04104d5a-f689-4db2-ba4c-7b92a5cce708
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 3-methylbut-2-enoate
• InChI: InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3
• InChI Key: QZYYERCILYTPQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₃
• Molecular Weight: 239.31 g/mol
• Exact Mass: 239.15214353 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9340	93.40%
Caco-2	+	0.6744	67.44%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5302	53.02%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9599	95.99%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8733	87.33%
P-glycoprotein inhibitior	-	0.9734	97.34%
P-glycoprotein substrate	-	0.7123	71.23%
CYP3A4 substrate	+	0.5439	54.39%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.7949	79.49%
CYP3A4 inhibition	-	0.9745	97.45%
CYP2C9 inhibition	-	0.8728	87.28%
CYP2C19 inhibition	-	0.8505	85.05%
CYP2D6 inhibition	-	0.8213	82.13%
CYP1A2 inhibition	-	0.7928	79.28%
CYP2C8 inhibition	-	0.9761	97.61%
CYP inhibitory promiscuity	-	0.9425	94.25%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6298	62.98%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9495	94.95%
Skin irritation	-	0.7801	78.01%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6292	62.92%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5949	59.49%
Acute Oral Toxicity (c)	III	0.6162	61.62%
Estrogen receptor binding	-	0.8417	84.17%
Androgen receptor binding	-	0.7522	75.22%
Thyroid receptor binding	-	0.6655	66.55%
Glucocorticoid receptor binding	-	0.5261	52.61%
Aromatase binding	-	0.8612	86.12%
PPAR gamma	-	0.7821	78.21%
Honey bee toxicity	-	0.5286	52.86%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	-	0.3630	36.30%

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	96.10%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.55%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.31%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.51%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.32%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.08%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.28%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.10%	97.47%

Plants that contains it

• Schizanthus litoralis

Cross-Links

• PubChem: 162908069
• LOTUS: LTS0156410
• wikiData: Q105232466