Emorydone

Details

• Internal ID: fef89e56-eeb2-4fb8-978c-fc7ae0af1714
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 6-chromen-2-ylidene-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
• InChI: InChI=1S/C19H18O4/c1-18(2)15(20)14(16(21)19(3,4)17(18)22)13-10-9-11-7-5-6-8-12(11)23-13/h5-10H,1-4H3
• InChI Key: KJTSEOZFKJNYBZ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₄
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.12050905 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.00

Synonyms

• CHEMBL445520

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
CHEMBL4040	P28482	MAP kinase ERK2	94.62%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.18%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.15%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.77%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	85.54%	89.63%
CHEMBL240	Q12809	HERG	84.65%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.27%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.54%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	83.22%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	83.16%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	82.61%	92.51%

Plants that contains it

• Uvaria afzelii

Cross-Links

• PubChem: 10063979
• LOTUS: LTS0072860
• wikiData: Q105141969