[(1S,5S,6S)-7-oxa-1-azoniatricyclo[4.2.2.01,5]dec-3-en-4-yl]methyl (Z)-2-methylbut-2-enoate

Details

• Internal ID: 7631e4d0-4435-4036-aab6-7baaf00f9dbb
• Taxonomy: Organoheterocyclic compounds > Pyrrolizines
• IUPAC Name: [(1S,5S,6S)-7-oxa-1-azoniatricyclo[4.2.2.01,5]dec-3-en-4-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=CC[N+]23C1C(CC2)OC3
• SMILES (Isomeric): C/C=C(/C)\C(=O)OCC1=CC[N@+]23[C@@H]1[C@H](CC2)OC3
• InChI: InChI=1S/C14H20NO3/c1-3-10(2)14(16)17-8-11-4-6-15-7-5-12(13(11)15)18-9-15/h3-4,12-13H,5-9H2,1-2H3/q+1/b10-3-/t12-,13-,15-/m0/s1
• InChI Key: LCJIMXGKKRDCFW-ONAIENKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀NO₃+
• Molecular Weight: 250.31 g/mol
• Exact Mass: 250.14431850 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7489	74.89%
Caco-2	+	0.7536	75.36%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6162	61.62%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8787	87.87%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7504	75.04%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.7456	74.56%
CYP3A4 substrate	+	0.5723	57.23%
CYP2C9 substrate	-	0.6114	61.14%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.8349	83.49%
CYP2C9 inhibition	-	0.8290	82.90%
CYP2C19 inhibition	-	0.7439	74.39%
CYP2D6 inhibition	-	0.8698	86.98%
CYP1A2 inhibition	-	0.6177	61.77%
CYP2C8 inhibition	-	0.6207	62.07%
CYP inhibitory promiscuity	-	0.6541	65.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.9322	93.22%
Skin irritation	-	0.7747	77.47%
Skin corrosion	-	0.7739	77.39%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6443	64.43%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6681	66.81%
skin sensitisation	-	0.7905	79.05%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5680	56.80%
Acute Oral Toxicity (c)	III	0.6458	64.58%
Estrogen receptor binding	-	0.7682	76.82%
Androgen receptor binding	+	0.6201	62.01%
Thyroid receptor binding	-	0.7829	78.29%
Glucocorticoid receptor binding	-	0.5784	57.84%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6985	69.85%
Honey bee toxicity	-	0.8450	84.50%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	-	0.5614	56.14%

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	96.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.27%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.93%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.27%	94.73%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.06%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.98%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.51%	93.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.04%	95.93%

Plants that contains it

• Echium glomeratum

Cross-Links

• PubChem: 163186639
• LOTUS: LTS0001105
• wikiData: Q105149862