Oxepinamide K

Details

• Internal ID: 026d6e35-61e1-46c2-b4d1-77c8dd93000c
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: (4Z,7R)-4-benzylidene-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
• SMILES (Canonical): CC1C(=O)NC(=CC2=CC=CC=C2)C3=NC4=C(C=CC=CO4)C(=O)N13
• SMILES (Isomeric): C[C@@H]1C(=O)N/C(=C\C2=CC=CC=C2)/C3=NC4=C(C=CC=CO4)C(=O)N13
• InChI: InChI=1S/C19H15N3O3/c1-12-17(23)20-15(11-13-7-3-2-4-8-13)16-21-18-14(19(24)22(12)16)9-5-6-10-25-18/h2-12H,1H3,(H,20,23)/b15-11-/t12-/m1/s1
• InChI Key: CJYUEDLQBHFMDJ-QJMZJAKPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₅N₃O₃
• Molecular Weight: 333.30 g/mol
• Exact Mass: 333.11134135 g/mol
• Topological Polar Surface Area (TPSA): 71.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• Oxepinamide K
• BDBM50524066

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7543	75.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5960	59.60%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8823	88.23%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8885	88.85%
BSEP inhibitior	+	0.6605	66.05%
P-glycoprotein inhibitior	-	0.4547	45.47%
P-glycoprotein substrate	-	0.7586	75.86%
CYP3A4 substrate	+	0.5910	59.10%
CYP2C9 substrate	-	0.8049	80.49%
CYP2D6 substrate	-	0.8775	87.75%
CYP3A4 inhibition	-	0.6736	67.36%
CYP2C9 inhibition	-	0.5321	53.21%
CYP2C19 inhibition	+	0.5235	52.35%
CYP2D6 inhibition	-	0.9028	90.28%
CYP1A2 inhibition	+	0.8649	86.49%
CYP2C8 inhibition	+	0.6971	69.71%
CYP inhibitory promiscuity	-	0.6912	69.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6162	61.62%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9699	96.99%
Skin irritation	-	0.8399	83.99%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4609	46.09%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6176	61.76%
skin sensitisation	-	0.8961	89.61%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5222	52.22%
Acute Oral Toxicity (c)	III	0.4584	45.84%
Estrogen receptor binding	+	0.6895	68.95%
Androgen receptor binding	+	0.6872	68.72%
Thyroid receptor binding	+	0.6543	65.43%
Glucocorticoid receptor binding	+	0.7175	71.75%
Aromatase binding	+	0.6782	67.82%
PPAR gamma	+	0.5334	53.34%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8100	81.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.37%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.28%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.85%	99.23%
CHEMBL3524	P56524	Histone deacetylase 4	88.57%	92.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.42%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.79%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.92%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.63%	93.65%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.41%	94.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.14%	89.44%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.00%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.57%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720952
• LOTUS: LTS0155901
• wikiData: Q104961954