1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2a,6a-dihydro-2H-oxireno[2,3-f][1]benzofuran-4,6-dione

Details

• Internal ID: 0c7a0b76-6390-4ed3-8374-fd8a78fe787a
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2a,6a-dihydro-2H-oxireno[2,3-f][1]benzofuran-4,6-dione
• SMILES (Canonical): CC(=CCCC1=C2C(CC3(C(C2=O)O3)CO)OC1=O)C
• SMILES (Isomeric): CC(=CCCC1=C2C(CC3(C(C2=O)O3)CO)OC1=O)C
• InChI: InChI=1S/C15H18O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,13,16H,3,5-7H2,1-2H3
• InChI Key: KOAZVDFZCVBRBA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 1.00

Synonyms

There are no found synonyms.

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	92.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.78%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.16%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.93%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.73%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.07%	94.45%

Plants that contains it

• Andrographis paniculata

Cross-Links

• PubChem: 78385396
• LOTUS: LTS0085782
• wikiData: Q105143734