xylarenone A, (rel)-

Details

• Internal ID: 1508022b-bb1a-4262-8182-f20a38054f4a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
• InChI: InChI=1S/C15H20O4/c1-8-4-5-11(17)10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3/t8-,11+,13+,14+,15-/m0/s1
• InChI Key: PSGJCHLXOJTCGB-SXHPEXCUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 0.70

Synonyms

• Xylarenone A
• CHEMBL1813182
• CHEBI:69731
• Q27138076
• (1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.40%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.16%	95.93%

Plants that contains it

• Cordiera macrophylla

Cross-Links

• PubChem: 24752810
• LOTUS: LTS0199923
• wikiData: Q27138076