(+)-(7S,8R,8'R)-acuminatolide

Details

• Internal ID: 398b8701-4450-4a70-a0e1-d457e18776cb
• Taxonomy: Lignans, neolignans and related compounds > Lignan lactones
• IUPAC Name: (3S,3aR,6aR)-3-(1,3-benzodioxol-5-yl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
• SMILES (Canonical): C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(=O)O1
• SMILES (Isomeric): C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)C(=O)O1
• InChI: InChI=1S/C13H12O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12H,4-6H2/t8-,9-,12+/m0/s1
• InChI Key: MUJSDHOMVUBTSP-HOTUBEGUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 1.10

Synonyms

• (+)-(7S,8R,8'R)-acuminatolide

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	95.86%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.18%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.84%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.02%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.06%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.86%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.28%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.29%	93.40%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.14%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.15%	96.09%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 44418802
• LOTUS: LTS0201718
• wikiData: Q105172456