Apo-13-zeaxanthinone

Details

• Internal ID: 1c10dc84-bcc9-4ed0-aa51-9db294252760
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3E,5E,7E)-8-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6-methylocta-3,5,7-trien-2-one
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=O)C)C
• SMILES (Isomeric): CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=O)C)/C
• InChI: InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-10,16,20H,11-12H2,1-5H3/b8-6+,10-9+,13-7+/t16-/m1/s1
• InChI Key: JLNMEHQAHDSEEE-YSAUQHOWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₂
• Molecular Weight: 274.40 g/mol
• Exact Mass: 274.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50

Synonyms

• SCHEMBL13668713

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.22%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.42%	89.00%
CHEMBL1870	P28702	Retinoid X receptor beta	84.35%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.54%	86.33%
CHEMBL2061	P19793	Retinoid X receptor alpha	81.70%	91.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.80%	100.00%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 44482347
• LOTUS: LTS0149644
• wikiData: Q105130927