6-Deoxyfagomine

Details

• Internal ID: 2870c4b9-b691-402e-9708-9418a36d6b50
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 2-methylpiperidine-3,4-diol
• InChI: InChI=1S/C6H13NO2/c1-4-6(9)5(8)2-3-7-4/h4-9H,2-3H2,1H3
• InChI Key: RMJCALHKIHCSMY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₂
• Molecular Weight: 131.17 g/mol
• Exact Mass: 131.094628657 g/mol
• Topological Polar Surface Area (TPSA): 52.50 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.91
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• Fagomine, 6-deoxy-
• 2-methylpiperidine-3,4-diol
• 197449-09-5
• 3,4-Piperidinediol, 2-methyl-, (2R,3R,4R)-
• 6-Deoxy-fagomine
• (-)-6-Deoxy-fagomine
• SCHEMBL3199264
• CHEBI:172323

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8415	84.15%
Caco-2	-	0.7712	77.12%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4671	46.71%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9665	96.65%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9622	96.22%
P-glycoprotein inhibitior	-	0.9793	97.93%
P-glycoprotein substrate	-	0.9232	92.32%
CYP3A4 substrate	-	0.6649	66.49%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	+	0.4565	45.65%
CYP3A4 inhibition	-	0.9931	99.31%
CYP2C9 inhibition	-	0.9629	96.29%
CYP2C19 inhibition	-	0.9610	96.10%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.9675	96.75%
CYP2C8 inhibition	-	0.9945	99.45%
CYP inhibitory promiscuity	-	0.9910	99.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7160	71.60%
Eye corrosion	-	0.9195	91.95%
Eye irritation	-	0.7423	74.23%
Skin irritation	-	0.5973	59.73%
Skin corrosion	-	0.6313	63.13%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6696	66.96%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	-	0.8023	80.23%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6014	60.14%
Acute Oral Toxicity (c)	III	0.6695	66.95%
Estrogen receptor binding	-	0.8802	88.02%
Androgen receptor binding	-	0.8629	86.29%
Thyroid receptor binding	-	0.8328	83.28%
Glucocorticoid receptor binding	-	0.8549	85.49%
Aromatase binding	-	0.9024	90.24%
PPAR gamma	-	0.8772	87.72%
Honey bee toxicity	-	0.9542	95.42%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.53%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.58%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.85%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.90%	98.95%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	86.43%	94.55%
CHEMBL226	P30542	Adenosine A1 receptor	83.69%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.00%	96.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.43%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.84%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.79%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.74%	91.03%
CHEMBL1902	P62942	FK506-binding protein 1A	80.14%	97.05%

Plants that contains it

• Lycium chinense

Cross-Links

• PubChem: 57449463
• LOTUS: LTS0016757
• wikiData: Q105240809