3,4-Bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-one

Details

• Internal ID: 3750d926-c27a-4d6e-8d0b-28a0309eb74f
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
• IUPAC Name: 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
• SMILES (Canonical): C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
• SMILES (Isomeric): C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
• InChI: InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2
• InChI Key: DDWGQGZPYDSYEL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.11033829 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 3.70

Synonyms

• SCHEMBL15782303
• NSC300532
• AKOS040739616
• NSC-300532
• SB48817
• 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-one

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
CHEMBL4040	P28482	MAP kinase ERK2	98.30%	83.82%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.21%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.77%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.47%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.83%	92.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.17%	93.40%
CHEMBL261	P00915	Carbonic anhydrase I	85.33%	96.76%
CHEMBL3401	O75469	Pregnane X receptor	85.09%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.98%	97.09%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.54%	91.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.20%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.15%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.94%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%

Plants that contains it

• Anthriscus sylvestris
• Aristolochia chamissonis
• Aristolochia indica
• Aristolochia triangularis
• Atractylodes lancea
• Atractylodes macrocephala
• Bursera simaruba
• Chamaecyparis formosensis
• Chamaecyparis obtusa
• Hypoestes purpurea
• Juniperus sabina
• Juniperus thurifera
• Linum corymbulosum
• Lychnophora ericoides
• Peperomia blanda
• Phyllanthus urinaria
• Piper guineense
• Piper kwashoense
• Piper nigrum
• Piper ribesioides
• Podolepis rugata
• Taiwania cryptomerioides
• Virola carinata
• Virola elongata
• Virola multinervia
• Virola sebifera
• Virola surinamensis
• Virola venosa
• Zanthoxylum ailanthoides
• Zanthoxylum dimorphophyllum

Cross-Links

• PubChem: 327062
• LOTUS: LTS0208145
• wikiData: Q105224315