15-Methyl-13-oxa-8-azatricyclo[6.5.4.04,12]heptadeca-1,4(12)-diene-3,17-dione

Details

• Internal ID: c815f42b-73a7-4326-b78b-29e0fa7eac39
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 15-methyl-13-oxa-8-azatricyclo[6.5.4.04,12]heptadeca-1,4(12)-diene-3,17-dione
• SMILES (Canonical): CC1CC2=CC(=O)C3=C(O2)CCCN(CCC3)C(=O)C1
• SMILES (Isomeric): CC1CC2=CC(=O)C3=C(O2)CCCN(CCC3)C(=O)C1
• InChI: InChI=1S/C16H21NO3/c1-11-8-12-10-14(18)13-4-2-6-17(16(19)9-11)7-3-5-15(13)20-12/h10-11H,2-9H2,1H3
• InChI Key: PQQVTCJNCABDCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₃
• Molecular Weight: 275.34 g/mol
• Exact Mass: 275.15214353 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.93
• 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	+	0.9113	91.13%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6340	63.40%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9544	95.44%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7457	74.57%
P-glycoprotein inhibitior	-	0.8909	89.09%
P-glycoprotein substrate	-	0.6863	68.63%
CYP3A4 substrate	-	0.5292	52.92%
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	-	0.9364	93.64%
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	-	0.7274	72.74%
Skin irritation	-	0.7918	79.18%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6854	68.54%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	-	0.8638	86.38%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6330	63.30%
Acute Oral Toxicity (c)	III	0.7271	72.71%
Estrogen receptor binding	-	0.8176	81.76%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	-	0.6562	65.62%
Glucocorticoid receptor binding	-	0.5655	56.55%
Aromatase binding	-	0.6829	68.29%
PPAR gamma	-	0.7352	73.52%
Honey bee toxicity	-	0.9279	92.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
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
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.74%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.52%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.66%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	92.10%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.00%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.25%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.56%	90.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.70%	90.24%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.00%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.21%	85.14%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 85069124
• LOTUS: LTS0253256
• wikiData: Q105213386