Cyclizidine F

Details

• Internal ID: 35ec88c4-58e9-4136-9d73-2e62b7cef006
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: (1S,2S,3S)-3-[(1E,3E)-4-cyclopropyl-2-methylbuta-1,3-dienyl]-1-methyl-2,3-dihydroindolizin-4-ium-1,2,8-triol
• InChI: InChI=1S/C17H21NO3/c1-11(5-6-12-7-8-12)10-13-16(20)17(2,21)15-14(19)4-3-9-18(13)15/h3-6,9-10,12-13,16,20-21H,7-8H2,1-2H3/p+1/b6-5+,11-10+/t13-,16-,17-/m0/s1
• InChI Key: CWTAZIDCTOHCNT-RQAZKBLZSA-O
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂NO₃+
• Molecular Weight: 288.36 g/mol
• Exact Mass: 288.15996856 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• Cyclizidine F
• BDBM50286628

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7968	79.68%
Caco-2	-	0.6837	68.37%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4901	49.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9162	91.62%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5314	53.14%
P-glycoprotein inhibitior	-	0.8891	88.91%
P-glycoprotein substrate	-	0.6301	63.01%
CYP3A4 substrate	+	0.5969	59.69%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7980	79.80%
CYP3A4 inhibition	-	0.9546	95.46%
CYP2C9 inhibition	-	0.6705	67.05%
CYP2C19 inhibition	-	0.6026	60.26%
CYP2D6 inhibition	-	0.7319	73.19%
CYP1A2 inhibition	+	0.6092	60.92%
CYP2C8 inhibition	+	0.5461	54.61%
CYP inhibitory promiscuity	+	0.6329	63.29%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4820	48.20%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9907	99.07%
Skin irritation	-	0.7595	75.95%
Skin corrosion	-	0.9062	90.62%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4342	43.42%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7727	77.27%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6699	66.99%
Acute Oral Toxicity (c)	III	0.5297	52.97%
Estrogen receptor binding	+	0.7496	74.96%
Androgen receptor binding	-	0.5201	52.01%
Thyroid receptor binding	+	0.6598	65.98%
Glucocorticoid receptor binding	+	0.5416	54.16%
Aromatase binding	+	0.8173	81.73%
PPAR gamma	+	0.7291	72.91%
Honey bee toxicity	-	0.7726	77.26%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5574	55.74%

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	98.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.21%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	95.15%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.86%	85.30%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.92%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.97%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.56%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.63%	93.99%
CHEMBL240	Q12809	HERG	82.89%	89.76%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.37%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.03%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589904
• LOTUS: LTS0155291
• wikiData: Q104971511