6,13-Dimethyl-15,18-dioxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),2,4,6,8,12(16)-hexaene-11,17-dione

Details

• Internal ID: 8619ff57-aa09-48b1-b3f1-2c81ec60f0e0
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 6,13-dimethyl-15,18-dioxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),2,4,6,8,12(16)-hexaene-11,17-dione
• InChI: InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(19)14-10(2)8-21-17(14)18(20)22-16(12)13/h3-7,10H,8H2,1-2H3
• InChI Key: NCZCGETXIBWAHE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₄
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.60

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	97.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.33%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.77%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	93.75%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.20%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.31%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.66%	94.80%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.80%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.27%	93.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.85%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.72%	94.00%

Plants that contains it

• Salvia miltiorrhiza

Cross-Links

• PubChem: 162935089
• LOTUS: LTS0092631
• wikiData: Q105177449