(5,8-Dihydroxy-4,9-dioxobenzo[f][2]benzofuran-3-yl)methyl 2-methylbut-2-enoate

Details

• Internal ID: 689e0eb3-d0b7-46ce-876c-46f731c57f2e
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (5,8-dihydroxy-4,9-dioxobenzo[f][2]benzofuran-3-yl)methyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=C2C(=CO1)C(=O)C3=C(C=CC(=C3C2=O)O)O
• SMILES (Isomeric): CC=C(C)C(=O)OCC1=C2C(=CO1)C(=O)C3=C(C=CC(=C3C2=O)O)O
• InChI: InChI=1S/C18H14O7/c1-3-8(2)18(23)25-7-12-13-9(6-24-12)16(21)14-10(19)4-5-11(20)15(14)17(13)22/h3-6,19-20H,7H2,1-2H3
• InChI Key: PGKFJBKHGCDKBF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₇
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.07395278 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 3.20

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	96.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.68%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.54%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.27%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.36%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.95%	99.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.58%	85.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.52%	96.38%

Plants that contains it

• Bulbine capitata

Cross-Links

• PubChem: 162939636
• LOTUS: LTS0197869
• wikiData: Q105208446