(1S,4S,9R)-4,12-dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one

Details

• Internal ID: 4df7f4d9-6bc8-4b05-86b5-3071d8fd5cac
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1S,4S,9R)-4,12-dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
• InChI: InChI=1S/C12H17NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h7-9H,3-6H2,1-2H3/t7-,8+,9-/m0/s1
• InChI Key: MLURGLAIEFYCBG-YIZRAAEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₂
• Molecular Weight: 207.27 g/mol
• Exact Mass: 207.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8927	89.27%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5127	51.27%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9542	95.42%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	-	0.8917	89.17%
P-glycoprotein inhibitior	-	0.9364	93.64%
P-glycoprotein substrate	-	0.7497	74.97%
CYP3A4 substrate	-	0.5109	51.09%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7475	74.75%
CYP3A4 inhibition	-	0.8902	89.02%
CYP2C9 inhibition	-	0.9296	92.96%
CYP2C19 inhibition	-	0.8113	81.13%
CYP2D6 inhibition	-	0.7936	79.36%
CYP1A2 inhibition	-	0.6664	66.64%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.9148	91.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5542	55.42%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.8583	85.83%
Skin irritation	-	0.7650	76.50%
Skin corrosion	-	0.9164	91.64%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7249	72.49%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8200	82.00%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7193	71.93%
Acute Oral Toxicity (c)	III	0.6163	61.63%
Estrogen receptor binding	-	0.6343	63.43%
Androgen receptor binding	-	0.5729	57.29%
Thyroid receptor binding	-	0.6437	64.37%
Glucocorticoid receptor binding	-	0.7751	77.51%
Aromatase binding	-	0.8641	86.41%
PPAR gamma	-	0.7603	76.03%
Honey bee toxicity	-	0.9181	91.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8081	80.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.78%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.87%	90.71%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.81%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.18%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.57%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.57%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.09%	96.77%

Plants that contains it

• Bellendena montana

Cross-Links

• PubChem: 162890404
• LOTUS: LTS0210340
• wikiData: Q105167175