Oxocularine

Details

• Internal ID: 843b84e2-bcb2-442f-93e3-eb695652965c
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-one
• SMILES (Canonical): COC1=C2C3=C(C=C1)C=CN=C3C(=O)C4=CC(=C(C=C4O2)OC)OC
• SMILES (Isomeric): COC1=C2C3=C(C=C1)C=CN=C3C(=O)C4=CC(=C(C=C4O2)OC)OC
• InChI: InChI=1S/C19H15NO5/c1-22-12-5-4-10-6-7-20-17-16(10)19(12)25-13-9-15(24-3)14(23-2)8-11(13)18(17)21/h4-9H,1-3H3
• InChI Key: AGKDNGLOUYCNMU-UHFFFAOYSA-N
• Popularity: 4 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

Synonyms

• 3395-23-1
• NSC607980
• 6,9,10-Trimethoxy-12H-(1)benzoxepino(2,3,4-ij)isoquinolin-12-one
• CHEMBL510574
• WD23CL3J85
• NSC-607980
• 12H-(1)Benzoxepino(2,3,4-ij)isoquinolin-12-one, 6,9,10-trimethoxy-
• 12H-[1]Benzoxepino[2,3,4-ij]isoquinolin-12-one, 6,9,10-trimethoxy-
• NSC 607980
• UNII-WD23CL3J85
• DTXSID60187568
• BDBM50292461
• 12H-[1]Benzoxepino[2,4-ij]isoquinolin-12-one, 6,9,10-trimethoxy-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.47%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.14%	91.49%
CHEMBL2535	P11166	Glucose transporter	94.82%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	92.20%	94.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.09%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.18%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.34%	94.42%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.21%	85.14%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	88.67%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.47%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.91%	96.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.89%	92.94%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.69%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.84%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.82%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.54%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.16%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	83.83%	94.75%
CHEMBL2581	P07339	Cathepsin D	83.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	83.44%	85.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.38%	85.30%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.33%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	82.97%	90.20%
CHEMBL290	Q13370	Phosphodiesterase 3B	82.82%	94.00%
CHEMBL5747	Q92793	CREB-binding protein	81.82%	95.12%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.84%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	80.46%	94.73%

Plants that contains it

• Sarcocapnos crassifolia
• Sarcocapnos enneaphylla subsp. saetabensis

Cross-Links

• PubChem: 73044
• LOTUS: LTS0025367
• wikiData: Q83059274