D-asperlin

Details

• Internal ID: e962eff7-0dbb-4ef4-8ec0-8d867481e154
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
• SMILES (Canonical): CC1C(O1)C2C(C=CC(=O)O2)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H](O1)[C@@H]2[C@@H](C=CC(=O)O2)OC(=O)C
• InChI: InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7+,9+,10-/m0/s1
• InChI Key: SPKNARKFCOPTSY-MMBFECLISA-N
• Popularity: 0 references 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): 65.10 Ų
• XlogP: 0.30

Synonyms

• SCHEMBL8418886

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	92.61%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.45%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.21%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.16%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.85%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.80%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	80.79%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21309563
• LOTUS: LTS0085616
• wikiData: Q105209815