8-Azabicyclo[3.2.1]octane-2,3,6-triol

Details

• Internal ID: f55bafb2-830a-4b9a-ba1a-162ac1e1c35e
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: 8-azabicyclo[3.2.1]octane-2,3,6-triol
• SMILES (Canonical): C1C2C(CC(N2)C(C1O)O)O
• SMILES (Isomeric): C1C2C(CC(N2)C(C1O)O)O
• InChI: InChI=1S/C7H13NO3/c9-5-2-4-7(11)6(10)1-3(5)8-4/h3-11H,1-2H2
• InChI Key: MOPMNYGCKDMKSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₃
• Molecular Weight: 159.18 g/mol
• Exact Mass: 159.08954328 g/mol
• Topological Polar Surface Area (TPSA): 72.70 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -1.80
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9054	90.54%
Caco-2	-	0.9424	94.24%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4792	47.92%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9649	96.49%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9708	97.08%
P-glycoprotein inhibitior	-	0.9785	97.85%
P-glycoprotein substrate	-	0.9483	94.83%
CYP3A4 substrate	-	0.6686	66.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4335	43.35%
CYP3A4 inhibition	-	0.9907	99.07%
CYP2C9 inhibition	-	0.9328	93.28%
CYP2C19 inhibition	-	0.8928	89.28%
CYP2D6 inhibition	-	0.9066	90.66%
CYP1A2 inhibition	-	0.9417	94.17%
CYP2C8 inhibition	-	0.9812	98.12%
CYP inhibitory promiscuity	-	0.9764	97.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7088	70.88%
Eye corrosion	-	0.9622	96.22%
Eye irritation	-	0.6856	68.56%
Skin irritation	-	0.7204	72.04%
Skin corrosion	-	0.8127	81.27%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5831	58.31%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5302	53.02%
skin sensitisation	-	0.8221	82.21%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5557	55.57%
Acute Oral Toxicity (c)	III	0.5825	58.25%
Estrogen receptor binding	-	0.7567	75.67%
Androgen receptor binding	-	0.7725	77.25%
Thyroid receptor binding	-	0.7720	77.20%
Glucocorticoid receptor binding	-	0.6688	66.88%
Aromatase binding	-	0.7641	76.41%
PPAR gamma	-	0.8406	84.06%
Honey bee toxicity	-	0.6987	69.87%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.9423	94.23%

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	91.52%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.19%	96.09%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.41%	94.55%
CHEMBL226	P30542	Adenosine A1 receptor	82.51%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.18%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.30%	85.14%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 85138446
• LOTUS: LTS0255825
• wikiData: Q105169057