Cyclizidine E

Details

• Internal ID: fe36f9d8-fb7d-4706-831d-d8a33213d5cd
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinium derivatives
• IUPAC Name: (1S,2S,3S)-3-[(1E,3E)-4-cyclopropyl-2-methylbuta-1,3-dienyl]-1-methyl-2,3-dihydroindolizin-4-ium-1,2-diol
• InChI: InChI=1S/C17H22NO2/c1-12(6-7-13-8-9-13)11-14-16(19)17(2,20)15-5-3-4-10-18(14)15/h3-7,10-11,13-14,16,19-20H,8-9H2,1-2H3/q+1/b7-6+,12-11+/t14-,16-,17-/m0/s1
• InChI Key: SMYCBUKXCCSELU-VFZCVJQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂NO₂+
• Molecular Weight: 272.36 g/mol
• Exact Mass: 272.165053945 g/mol
• Topological Polar Surface Area (TPSA): 44.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• Cyclizidine E
• BDBM50286625

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8519	85.19%
Caco-2	+	0.5374	53.74%
Blood Brain Barrier	+	0.7379	73.79%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5828	58.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9209	92.09%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4510	45.10%
P-glycoprotein inhibitior	-	0.8726	87.26%
P-glycoprotein substrate	-	0.7417	74.17%
CYP3A4 substrate	+	0.5888	58.88%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8008	80.08%
CYP3A4 inhibition	-	0.8871	88.71%
CYP2C9 inhibition	-	0.6440	64.40%
CYP2C19 inhibition	-	0.5573	55.73%
CYP2D6 inhibition	-	0.6458	64.58%
CYP1A2 inhibition	+	0.5630	56.30%
CYP2C8 inhibition	+	0.4638	46.38%
CYP inhibitory promiscuity	+	0.6667	66.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4847	48.47%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9917	99.17%
Skin irritation	-	0.7387	73.87%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6914	69.14%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7635	76.35%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6503	65.03%
Acute Oral Toxicity (c)	III	0.5158	51.58%
Estrogen receptor binding	+	0.7266	72.66%
Androgen receptor binding	-	0.4939	49.39%
Thyroid receptor binding	+	0.5292	52.92%
Glucocorticoid receptor binding	-	0.5140	51.40%
Aromatase binding	+	0.6941	69.41%
PPAR gamma	+	0.5319	53.19%
Honey bee toxicity	-	0.8136	81.36%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	-	0.6835	68.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.52%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.08%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL5028	O14672	ADAM10	81.17%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.89%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.52%	85.30%
CHEMBL1951	P21397	Monoamine oxidase A	80.49%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589903
• LOTUS: LTS0108935
• wikiData: Q105256237