(1S,4R,5R,9R)-4,5,12-trimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one

Details

• Internal ID: c1ae16fb-1a4d-49c0-b3b5-cd1bb8901545
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1S,4R,5R,9R)-4,5,12-trimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
• InChI: InChI=1S/C13H19NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10+/m1/s1
• InChI Key: NFKOVCVVWNXFIF-KYXWUPHJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₂
• Molecular Weight: 221.29 g/mol
• Exact Mass: 221.141578849 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.73
• 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	+	0.9931	99.31%
Caco-2	+	0.8912	89.12%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5189	51.89%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	-	0.9460	94.60%
P-glycoprotein inhibitior	-	0.9219	92.19%
P-glycoprotein substrate	-	0.7864	78.64%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7475	74.75%
CYP3A4 inhibition	-	0.8403	84.03%
CYP2C9 inhibition	-	0.8962	89.62%
CYP2C19 inhibition	-	0.7743	77.43%
CYP2D6 inhibition	-	0.6895	68.95%
CYP1A2 inhibition	-	0.6952	69.52%
CYP2C8 inhibition	-	0.9901	99.01%
CYP inhibitory promiscuity	-	0.8947	89.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4826	48.26%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8894	88.94%
Skin irritation	-	0.7606	76.06%
Skin corrosion	-	0.9168	91.68%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6163	61.63%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.7575	75.75%
skin sensitisation	-	0.8169	81.69%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7791	77.91%
Acute Oral Toxicity (c)	III	0.5857	58.57%
Estrogen receptor binding	-	0.6492	64.92%
Androgen receptor binding	-	0.5707	57.07%
Thyroid receptor binding	-	0.5734	57.34%
Glucocorticoid receptor binding	-	0.6684	66.84%
Aromatase binding	-	0.8357	83.57%
PPAR gamma	-	0.7525	75.25%
Honey bee toxicity	-	0.9079	90.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.6676	66.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.72%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	85.98%	95.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.74%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.73%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.46%	93.40%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.97%	80.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.72%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.52%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.00%	95.89%

Plants that contains it

• Bellendena montana

Cross-Links

• PubChem: 162973610
• LOTUS: LTS0255775
• wikiData: Q105178526