Bao gong teng A

Details

• Internal ID: d50b19f7-68b8-48e0-90f3-466d3c80c0f1
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,2S,5R,6S)-2-hydroxy-8-azabicyclo[3.2.1]octan-6-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C(CCC1N2)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@H]1N2)O
• InChI: InChI=1S/C9H15NO3/c1-5(11)13-9-4-7-8(12)3-2-6(9)10-7/h6-10,12H,2-4H2,1H3/t6-,7-,8+,9+/m1/s1
• InChI Key: FSXBMHMVOFJROW-HXFLIBJXSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅NO₃
• Molecular Weight: 185.22 g/mol
• Exact Mass: 185.10519334 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.20
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Baogongteng a
• 74239-84-2
• [(1R,2S,5R,6S)-2-hydroxy-8-azabicyclo[3.2.1]octan-6-yl] acetate
• Erycibe alkaloid II
• BGT-A
• DTXSID30995718
• GLXC-18494
• AKOS040734424
• 2-hydroxy-8-azabicyclo[3.2.1]octan-6-yl acetate
• 8-Azabicyclo(3.2.1)octane-3,6-diol, 6-acetate, (exo,exo)-(-)-
• (1R,2S,5R,6S)-2-HYDROXY-8-AZABICYCLO[3.2.1]OCTAN-6-YL ACETATE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9526	95.26%
Caco-2	-	0.7997	79.97%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6331	63.31%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9572	95.72%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9741	97.41%
P-glycoprotein inhibitior	-	0.9784	97.84%
P-glycoprotein substrate	-	0.8585	85.85%
CYP3A4 substrate	+	0.5404	54.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7121	71.21%
CYP3A4 inhibition	-	0.9877	98.77%
CYP2C9 inhibition	-	0.9534	95.34%
CYP2C19 inhibition	-	0.9408	94.08%
CYP2D6 inhibition	-	0.9500	95.00%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	-	0.9810	98.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6986	69.86%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.9465	94.65%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9145	91.45%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5558	55.58%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8834	88.34%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6133	61.33%
Acute Oral Toxicity (c)	III	0.6418	64.18%
Estrogen receptor binding	-	0.8213	82.13%
Androgen receptor binding	-	0.7388	73.88%
Thyroid receptor binding	-	0.6889	68.89%
Glucocorticoid receptor binding	-	0.6336	63.36%
Aromatase binding	-	0.8601	86.01%
PPAR gamma	-	0.8004	80.04%
Honey bee toxicity	-	0.7616	76.16%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7155	71.55%
Fish aquatic toxicity	-	0.8671	86.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.60%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.48%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.80%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.43%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.40%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.72%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.29%	94.33%

Plants that contains it

• Erycibe obtusifolia

Cross-Links

• PubChem: 156282
• LOTUS: LTS0138158
• wikiData: Q82987295