Oxocompostelline

Details

• Internal ID: 94ce74d0-04df-4a96-a84e-0fb8845535b0
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 20-methoxy-2,6,8-trioxa-14-azapentacyclo[11.7.1.03,11.05,9.017,21]henicosa-1(20),3,5(9),10,13,15,17(21),18-octaen-12-one
• SMILES (Canonical): COC1=C2C3=C(C=C1)C=CN=C3C(=O)C4=CC5=C(C=C4O2)OCO5
• SMILES (Isomeric): COC1=C2C3=C(C=C1)C=CN=C3C(=O)C4=CC5=C(C=C4O2)OCO5
• InChI: InChI=1S/C18H11NO5/c1-21-11-3-2-9-4-5-19-16-15(9)18(11)24-12-7-14-13(22-8-23-14)6-10(12)17(16)20/h2-7H,8H2,1H3
• InChI Key: RWQJTWHGCWFHPH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₁NO₅
• Molecular Weight: 321.30 g/mol
• Exact Mass: 321.06372245 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: 3.30

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.25%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.88%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.83%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.29%	96.77%
CHEMBL2535	P11166	Glucose transporter	94.44%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.44%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	94.05%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.50%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.76%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.87%	85.30%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	91.73%	94.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.81%	92.62%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.70%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.78%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.64%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	89.52%	80.96%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.88%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.57%	89.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.17%	95.78%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.32%	96.67%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.51%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.03%	94.73%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.88%	96.00%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	84.68%	85.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.23%	82.67%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.54%	96.39%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	82.47%	95.39%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.78%	93.99%
CHEMBL5747	Q92793	CREB-binding protein	81.63%	95.12%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.50%	100.00%
CHEMBL3706	P78536	ADAM17	80.56%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.10%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	80.05%	90.20%

Plants that contains it

• Ceratocapnos heterocarpa
• Sarcocapnos crassifolia
• Sarcocapnos enneaphylla

Cross-Links

• PubChem: 13818256
• LOTUS: LTS0084225
• wikiData: Q104251697