3-Methoxy-3-epiradicinol

Details

• Internal ID: 3a268c30-6688-4eb0-9209-8c1b381a36af
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
• InChI: InChI=1S/C13H16O5/c1-4-5-8-6-9-10(13(15)18-8)12(16-3)11(14)7(2)17-9/h4-7,11-12,14H,1-3H3/b5-4+/t7-,11-,12+/m0/s1
• InChI Key: XIDPIFZLSYYVFQ-XDRZULNYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.80

Synonyms

• InChI=1/C13H16O5/c1-4-5-8-6-9-10(13(15)18-8)12(16-3)11(14)7(2)17-9/h4-7,11-12,14H,1-3H3/b5-4+/t7-,11-,12+/m0/s

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	95.14%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.15%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.52%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.53%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.21%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.50%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.32%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.12%	96.00%
CHEMBL2535	P11166	Glucose transporter	83.11%	98.75%
CHEMBL3194	P02766	Transthyretin	82.33%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10753290
• LOTUS: LTS0213979
• wikiData: Q77521589