Pallasone A

Details

• Internal ID: ff24f212-c703-4593-b4e0-d8abe1aeb6dc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-[(E)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
• SMILES (Isomeric): CCCCCC/C=C/CCCCCCCCCC1=CC(=O)C=C(C1=O)OC
• InChI: InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8+
• InChI Key: YYCCUFKHCNSRIA-CMDGGOBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₃
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.28209507 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 8.20

Synonyms

• NSC614642
• 79030-24-3
• 2-(10-Heptadecenyl)-6-methoxy-1,4-benzoquinone
• 2-[(E)-heptadec-10-enyl]-6-methoxy-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
CHEMBL230	P35354	Cyclooxygenase-2	98.37%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.26%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.19%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.12%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.21%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	89.26%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.96%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.87%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.04%	91.81%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.92%	89.34%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.21%	92.86%
CHEMBL2885	P07451	Carbonic anhydrase III	82.96%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.85%	96.09%
CHEMBL3891	P07384	Calpain 1	81.90%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	80.39%	97.00%

Plants that contains it

• Iris missouriensis

Cross-Links

• PubChem: 5928229
• LOTUS: LTS0062347
• wikiData: Q105368381