2,5-Dimethoxysorgoleone

Details

• Internal ID: d0b36c5a-cea8-4711-997c-82b0fa38609a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): COC1=CC(=O)C(=C(C1=O)CCCCCCCC=CCC=CCC=C)OC
• SMILES (Isomeric): COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\C/C=C\CC=C)OC
• InChI: InChI=1S/C23H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h4,6-7,9-10,18H,1,5,8,11-17H2,2-3H3/b7-6-,10-9-
• InChI Key: ISZNSNPZAIWOAG-HZJYTTRNSA-N
• Popularity: 1 reference 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): 52.60 Ų
• XlogP: 6.40

Synonyms

• 2,5-dimethoxy-sorgoleone
• CHEMBL477128

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	96.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.84%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.47%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.76%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.35%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.77%	85.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.29%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.24%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.22%	93.99%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.46%	89.34%

Plants that contains it

• Sorghum bicolor

Cross-Links

• PubChem: 21668690
• NPASS: NPC474619
• ChEMBL: CHEMBL477128