Erycibelline

Details

• Internal ID: f6603b6b-fecc-456f-b335-9f290d3b74ce
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: 8-azabicyclo[3.2.1]octane-2,7-diol
• SMILES (Canonical): C1CC(C2C(CC1N2)O)O
• SMILES (Isomeric): C1CC(C2C(CC1N2)O)O
• InChI: InChI=1S/C7H13NO2/c9-5-2-1-4-3-6(10)7(5)8-4/h4-10H,1-3H2
• InChI Key: GXCZZQGJZNJSBW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₂
• Molecular Weight: 143.18 g/mol
• Exact Mass: 143.094628657 g/mol
• Topological Polar Surface Area (TPSA): 52.50 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.77
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 2,7-Dihydroxynortropane
• 107633-95-4
• 8-azabicyclo[3.2.1]octane-2,7-diol
• (Exo,exo)-(-)-8-azabicyclo(3.2.1)octane-2,7-diol
• DTXSID10910383
• 8-Azabicyclo(3.2.1)octane-2,7-diol, (exo,exo)-(-)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9568	95.68%
Caco-2	-	0.8320	83.20%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5395	53.95%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9710	97.10%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9529	95.29%
P-glycoprotein inhibitior	-	0.9833	98.33%
P-glycoprotein substrate	-	0.8772	87.72%
CYP3A4 substrate	-	0.6505	65.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4874	48.74%
CYP3A4 inhibition	-	0.9898	98.98%
CYP2C9 inhibition	-	0.9424	94.24%
CYP2C19 inhibition	-	0.9317	93.17%
CYP2D6 inhibition	-	0.8549	85.49%
CYP1A2 inhibition	-	0.9085	90.85%
CYP2C8 inhibition	-	0.9621	96.21%
CYP inhibitory promiscuity	-	0.9817	98.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7080	70.80%
Eye corrosion	-	0.9059	90.59%
Eye irritation	+	0.7351	73.51%
Skin irritation	-	0.7117	71.17%
Skin corrosion	-	0.8501	85.01%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6045	60.45%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8520	85.20%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7416	74.16%
Acute Oral Toxicity (c)	III	0.6146	61.46%
Estrogen receptor binding	-	0.8270	82.70%
Androgen receptor binding	-	0.8015	80.15%
Thyroid receptor binding	-	0.8147	81.47%
Glucocorticoid receptor binding	-	0.7903	79.03%
Aromatase binding	-	0.8083	80.83%
PPAR gamma	-	0.8771	87.71%
Honey bee toxicity	-	0.8526	85.26%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.9843	98.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	96.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.09%	95.58%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	87.48%	94.55%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.21%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.82%	92.94%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.78%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.69%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	81.58%	95.93%

Plants that contains it

• Erycibe obtusifolia

Cross-Links

• PubChem: 129917
• NPASS: NPC250867