Sorgoleone

Details

• Internal ID: 2a1a87ef-243e-4ff3-ab13-f13cc3dd3fd6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-hydroxy-5-methoxy-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)O
• SMILES (Isomeric): COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\C/C=C\CC=C)O
• InChI: InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-
• InChI Key: FGWRUVXUQWGLOX-AFJQJTPPSA-N
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₄
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.00

Synonyms

• CHEBI:61117
• 2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'- pentadecatriene]-p-benzoquinone
• 2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-1,4-benzoquinone
• 2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-p-benzoquinone
• 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione
• Sorgoleone-358
• CHEMBL463021
• SCHEMBL16174036
• LMPK15050001
• 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
• Q27130824
• 2-hydroxy-5-methoxy-3-(8Z,11Z,14Z-pentadecatrien-1-yl)-1,4-benzoquinone

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	96.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.94%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.77%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.00%	83.57%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.22%	92.68%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.50%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.91%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.56%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.02%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.69%	99.23%

Plants that contains it

• Sorghum bicolor
• Viola philippica

Cross-Links

• PubChem: 6475682
• NPASS: NPC262673
• ChEMBL: CHEMBL463021
• LOTUS: LTS0101809
• wikiData: Q27130824