Scirpyrone K

Details

• Internal ID: d68a03f1-5355-4afe-b30f-7667ff028a4b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate
• SMILES (Canonical): CC1=C(C=C(OC1=O)CCC(=O)OC)O
• SMILES (Isomeric): CC1=C(C=C(OC1=O)CCC(=O)OC)O
• InChI: InChI=1S/C10H12O5/c1-6-8(11)5-7(15-10(6)13)3-4-9(12)14-2/h5,11H,3-4H2,1-2H3
• InChI Key: DMWFWDHLGYACRE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₅
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.92%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.67%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.39%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.49%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.72%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.04%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.49%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.57%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590687
• LOTUS: LTS0212946
• wikiData: Q103818528