Zooanemonin

Details

• Internal ID: e4e81179-5e35-438d-a588-6e79b56ab7d7
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > N-substituted imidazoles
• IUPAC Name: 2-(1,3-dimethylimidazol-1-ium-4-yl)acetate
• SMILES (Canonical): CN1C=[N+](C=C1CC(=O)[O-])C
• SMILES (Isomeric): CN1C=[N+](C=C1CC(=O)[O-])C
• InChI: InChI=1S/C7H10N2O2/c1-8-4-6(3-7(10)11)9(2)5-8/h4-5H,3H2,1-2H3
• InChI Key: CTFKNZVGQKKLAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀N₂O₂
• Molecular Weight: 154.17 g/mol
• Exact Mass: 154.074227566 g/mol
• Topological Polar Surface Area (TPSA): 48.90 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -1.86
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• AKOS006327916
• 584-91-8
• 4-(carboxylatomethyl)-1,3-dimethyl-1H-imidazol-3-ium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9215	92.15%
Caco-2	+	0.8786	87.86%
Blood Brain Barrier	+	0.8317	83.17%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5889	58.89%
OATP2B1 inhibitior	-	0.8647	86.47%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9560	95.60%
P-glycoprotein inhibitior	-	0.9738	97.38%
P-glycoprotein substrate	-	0.9456	94.56%
CYP3A4 substrate	-	0.6517	65.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8922	89.22%
CYP3A4 inhibition	-	0.9026	90.26%
CYP2C9 inhibition	-	0.9487	94.87%
CYP2C19 inhibition	-	0.9287	92.87%
CYP2D6 inhibition	-	0.8983	89.83%
CYP1A2 inhibition	-	0.9281	92.81%
CYP2C8 inhibition	-	0.9822	98.22%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5265	52.65%
Eye corrosion	-	0.9529	95.29%
Eye irritation	-	0.7848	78.48%
Skin irritation	-	0.6151	61.51%
Skin corrosion	-	0.8687	86.87%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7505	75.05%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.7282	72.82%
skin sensitisation	-	0.8988	89.88%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6209	62.09%
Acute Oral Toxicity (c)	II	0.4809	48.09%
Estrogen receptor binding	-	0.9403	94.03%
Androgen receptor binding	-	0.8368	83.68%
Thyroid receptor binding	-	0.8303	83.03%
Glucocorticoid receptor binding	-	0.8630	86.30%
Aromatase binding	-	0.8679	86.79%
PPAR gamma	-	0.7057	70.57%
Honey bee toxicity	-	0.9794	97.94%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.7313	73.13%

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	95.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%

Plants that contains it

• Pulsatilla chinensis

Cross-Links

• PubChem: 12184487
• NPASS: NPC22041