5-Ethoxysorgoleone 358

Details

• Internal ID: 752fcc44-c612-439b-9d16-9150a3c8c943
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 5-ethoxy-2-hydroxy-3-[(8E,11E)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CCOC1=CC(=O)C(=C(C1=O)CCCCCCCC=CCC=CCC=C)O
• SMILES (Isomeric): CCOC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C/C/C=C/CC=C)O
• InChI: InChI=1S/C23H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(23(19)26)27-4-2/h3,6-7,9-10,18,25H,1,4-5,8,11-17H2,2H3/b7-6+,10-9+
• InChI Key: TZHMUUDTNYTFMW-AVQMFFATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.23005950 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.40

Synonyms

• 5-Ethoxysorgoleone
• CHEBI:174958
• 5-ethoxy-2-hydroxy-3-[(8E,11E)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione

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
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.69%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.58%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.77%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	90.82%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.20%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.54%	97.21%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.48%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	85.42%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.51%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.98%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.55%	94.33%

Plants that contains it

• Sorghum bicolor

Cross-Links

• PubChem: 101949527
• LOTUS: LTS0272175
• wikiData: Q105268172