Streptazone A

Details

• Internal ID: b2ef1138-b956-4c30-9465-ba6cf126e64c
• Taxonomy: Organoheterocyclic compounds > Epoxypiperidines
• IUPAC Name: (10Z)-10-ethylidene-2-oxa-6-azatricyclo[5.3.0.01,3]dec-7-en-9-one
• InChI: InChI=1S/C10H11NO2/c1-2-6-7(12)5-8-10(6)9(13-10)3-4-11-8/h2,5,9,11H,3-4H2,1H3/b6-2+
• InChI Key: HMBHMEJEJFRMFV-QHHAFSJGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₂
• Molecular Weight: 177.20 g/mol
• Exact Mass: 177.078978594 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL501010

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.5529	55.29%
Blood Brain Barrier	+	0.7879	78.79%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Lysosomes	0.5838	58.38%
OATP2B1 inhibitior	-	0.8650	86.50%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9319	93.19%
P-glycoprotein inhibitior	-	0.9669	96.69%
P-glycoprotein substrate	-	0.8058	80.58%
CYP3A4 substrate	-	0.5132	51.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9507	95.07%
CYP2C9 inhibition	-	0.8030	80.30%
CYP2C19 inhibition	-	0.7535	75.35%
CYP2D6 inhibition	-	0.8655	86.55%
CYP1A2 inhibition	-	0.6410	64.10%
CYP2C8 inhibition	-	0.9025	90.25%
CYP inhibitory promiscuity	-	0.7725	77.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5141	51.41%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.9031	90.31%
Skin irritation	-	0.7223	72.23%
Skin corrosion	-	0.8889	88.89%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5552	55.52%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.7707	77.07%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7265	72.65%
Acute Oral Toxicity (c)	III	0.5544	55.44%
Estrogen receptor binding	-	0.8470	84.70%
Androgen receptor binding	-	0.5903	59.03%
Thyroid receptor binding	-	0.5436	54.36%
Glucocorticoid receptor binding	-	0.8230	82.30%
Aromatase binding	-	0.7965	79.65%
PPAR gamma	-	0.8380	83.80%
Honey bee toxicity	-	0.8974	89.74%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.9688	96.88%

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	94.58%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.47%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.01%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.32%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	84.51%	98.59%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.65%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.61%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10241338
• LOTUS: LTS0273318
• wikiData: Q77378842