4,5,17-Trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-9-one

Details

• Internal ID: ee401421-14ce-4f45-b58e-04262404e3d7
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 4,5,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-9-one
• SMILES (Canonical): COC1=C2C3=C(C=C1)C=CN=C3C(=O)C4=C(O2)C(=C(C=C4)OC)OC
• SMILES (Isomeric): COC1=C2C3=C(C=C1)C=CN=C3C(=O)C4=C(O2)C(=C(C=C4)OC)OC
• InChI: InChI=1S/C19H15NO5/c1-22-12-6-4-10-8-9-20-15-14(10)18(12)25-17-11(16(15)21)5-7-13(23-2)19(17)24-3/h4-9H,1-3H3
• InChI Key: PFNGLUWKELTIDX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₅NO₅
• Molecular Weight: 337.30 g/mol
• Exact Mass: 337.09502258 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9784	97.84%
Caco-2	+	0.8122	81.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5122	51.22%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6462	64.62%
P-glycoprotein inhibitior	+	0.7912	79.12%
P-glycoprotein substrate	-	0.7885	78.85%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7735	77.35%
CYP3A4 inhibition	+	0.7832	78.32%
CYP2C9 inhibition	-	0.9649	96.49%
CYP2C19 inhibition	+	0.6293	62.93%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	+	0.8100	81.00%
CYP2C8 inhibition	+	0.5778	57.78%
CYP inhibitory promiscuity	+	0.6102	61.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5682	56.82%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.5075	50.75%
Skin irritation	-	0.8310	83.10%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4499	44.99%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6532	65.32%
skin sensitisation	-	0.9086	90.86%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6303	63.03%
Acute Oral Toxicity (c)	III	0.4970	49.70%
Estrogen receptor binding	+	0.8133	81.33%
Androgen receptor binding	+	0.7968	79.68%
Thyroid receptor binding	+	0.7682	76.82%
Glucocorticoid receptor binding	+	0.9316	93.16%
Aromatase binding	+	0.8114	81.14%
PPAR gamma	+	0.8410	84.10%
Honey bee toxicity	-	0.8789	87.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.5557	55.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.80%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.57%	94.00%
CHEMBL2535	P11166	Glucose transporter	91.93%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.91%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.39%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	90.12%	94.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.76%	89.00%
CHEMBL214	P08908	Serotonin 1a (5-HT1a) receptor	88.19%	92.83%
CHEMBL1255126	O15151	Protein Mdm4	87.62%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.30%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.54%	96.67%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.13%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	85.86%	94.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.86%	94.42%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.30%	96.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.02%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.41%	93.65%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.97%	95.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.25%	85.14%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	82.19%	96.47%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.79%	93.99%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.83%	85.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.43%	99.17%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	80.33%	95.39%

Plants that contains it

• Ceratocapnos heterocarpa
• Sarcocapnos enneaphylla

Cross-Links

• PubChem: 14892669
• LOTUS: LTS0008458
• wikiData: Q104251699