4,5-Dimethoxy-2-(1-methoxy-3-phenylprop-2-enylidene)cyclopent-4-ene-1,3-dione

Details

• Internal ID: 852ef0b2-ee17-4e57-a571-f68c153ae46c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4,5-dimethoxy-2-(1-methoxy-3-phenylprop-2-enylidene)cyclopent-4-ene-1,3-dione
• SMILES (Canonical): COC1=C(C(=O)C(=C(C=CC2=CC=CC=C2)OC)C1=O)OC
• SMILES (Isomeric): COC1=C(C(=O)C(=C(C=CC2=CC=CC=C2)OC)C1=O)OC
• InChI: InChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3
• InChI Key: KXRUALBXWXRUTD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.90

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.11%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.03%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.42%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.27%	93.99%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.17%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.91%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.61%	99.23%

Plants that contains it

• Lindera erythrocarpa

Cross-Links

• PubChem: 163082845
• LOTUS: LTS0066816
• wikiData: Q105147479