Senkyunolide R

Details

• Internal ID: 048ffe42-cd64-4c56-8384-e978b10b86e5
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (3Z,6S,7S)-6,7-dihydroxy-3-[(2R)-2-hydroxybutylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
• SMILES (Canonical): CCC(C=C1C2=C(C(C(CC2)O)O)C(=O)O1)O
• SMILES (Isomeric): CC[C@H](/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1)O
• InChI: InChI=1S/C12H16O5/c1-2-6(13)5-9-7-3-4-8(14)11(15)10(7)12(16)17-9/h5-6,8,11,13-15H,2-4H2,1H3/b9-5-/t6-,8+,11-/m1/s1
• InChI Key: XJGANEFDEDYAJS-QPICXUTDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.80

Synonyms

• 172549-37-0
• (3Z,6S,7S)-6,7-dihydroxy-3-[(2R)-2-hydroxybutylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
• AKOS040762958

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.01%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.79%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.71%	85.14%

Plants that contains it

• Conioselinum anthriscoides

Cross-Links

• PubChem: 101686923
• LOTUS: LTS0195489
• wikiData: Q105328924