(14R)-14-methyl-13-oxa-8-azatricyclo[6.5.3.04,12]hexadeca-1,4(12)-diene-3,16-dione

Details

• Internal ID: f3cd4134-dd73-402f-a48d-1205c8186d7a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (14R)-14-methyl-13-oxa-8-azatricyclo[6.5.3.04,12]hexadeca-1,4(12)-diene-3,16-dione
• InChI: InChI=1S/C15H19NO3/c1-10-8-15(18)16-6-2-4-11-12(17)9-14(10)19-13(11)5-3-7-16/h9-10H,2-8H2,1H3/t10-/m1/s1
• InChI Key: JPMQNUJGOGEWOB-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₃
• Molecular Weight: 261.32 g/mol
• Exact Mass: 261.13649347 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.85
• 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	+	0.9902	99.02%
Caco-2	+	0.9076	90.76%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6340	63.40%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9566	95.66%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.4892	48.92%
P-glycoprotein inhibitior	-	0.9110	91.10%
P-glycoprotein substrate	-	0.7289	72.89%
CYP3A4 substrate	-	0.5138	51.38%
CYP2C9 substrate	+	0.6150	61.50%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	-	0.9463	94.63%
CYP2C9 inhibition	-	0.9375	93.75%
CYP2C19 inhibition	+	0.7311	73.11%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	+	0.7179	71.79%
CYP2C8 inhibition	-	0.9466	94.66%
CYP inhibitory promiscuity	-	0.9273	92.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.7023	70.23%
Skin irritation	-	0.7918	79.18%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6573	65.73%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.8638	86.38%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8135	81.35%
Acute Oral Toxicity (c)	III	0.7271	72.71%
Estrogen receptor binding	-	0.8900	89.00%
Androgen receptor binding	+	0.5946	59.46%
Thyroid receptor binding	-	0.6836	68.36%
Glucocorticoid receptor binding	-	0.7009	70.09%
Aromatase binding	-	0.7303	73.03%
PPAR gamma	-	0.7644	76.44%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.7644	76.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.29%	93.40%
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.82%	90.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.30%	93.04%
CHEMBL217	P14416	Dopamine D2 receptor	88.02%	95.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.72%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.98%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.84%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.23%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.28%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.91%	100.00%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 102461100
• LOTUS: LTS0031704
• wikiData: Q105132942