3-Hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione

Details

• Internal ID: 1748a8d2-bad1-4ffa-a158-9b0bb8f9925b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC(=C)C1C(C2C(O1)C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): CC(=C)C1C(C2C(O1)C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H14O4/c1-7(2)14-13(18)10-11(16)8-5-3-4-6-9(8)12(17)15(10)19-14/h3-6,10,13-15,18H,1H2,2H3
• InChI Key: UJFPBIAXTXQMNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.60

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
CHEMBL1951	P21397	Monoamine oxidase A	95.74%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.94%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.67%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.96%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.75%	99.23%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 163052666
• LOTUS: LTS0049594
• wikiData: Q105273911