(3Z)-3a,4,5-trihydroxy-7-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one

Details

• Internal ID: 814d6ad3-41fe-48de-98e0-7b4e9415f476
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (3Z)-3a,4,5-trihydroxy-7-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
• InChI: InChI=1S/C15H16O8/c16-6-10-12-15(21,11(18)14(20)22-10)9(13(19)23-12)5-7-1-3-8(17)4-2-7/h1-5,10-12,14,16-18,20-21H,6H2/b9-5+
• InChI Key: RCKKMKCAIVGNCD-WEVVVXLNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₈
• Molecular Weight: 324.28 g/mol
• Exact Mass: 324.08451746 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -1.50

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	98.88%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.23%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.27%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.59%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.67%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.42%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.97%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.58%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%

Plants that contains it

• Plagiogyria falcata

Cross-Links

• PubChem: 13873992
• LOTUS: LTS0077164
• wikiData: Q105233737