4-(1,3-Benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one

Details

• Internal ID: a21cbf6f-aa94-4693-9f24-2d498daada8c
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
• IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
• SMILES (Canonical): C1C(C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)CC4=CC5=C(C=C4)OCO5
• SMILES (Isomeric): C1C(C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)CC4=CC5=C(C=C4)OCO5
• InChI: InChI=1S/C20H16O6/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/h1-4,6-8,14H,5,9-11H2
• InChI Key: CMJGAYUQSLJSCR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 3.60

Synonyms

• B0005-190033

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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.73%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.47%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	95.06%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.03%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.95%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.05%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.76%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.47%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	89.13%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.95%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.79%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.95%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.76%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.73%	94.73%

Plants that contains it

• Chamaecyparis formosensis
• Chamaecyparis obtusa
• Hypoestes purpurea
• Juniperus chinensis
• Juniperus horizontalis
• Juniperus rigida
• Juniperus thurifera
• Linum corymbulosum
• Micranthemum umbrosum
• Pterocarpus santalinus
• Taiwania cryptomerioides
• Zanthoxylum nitidum
• Zanthoxylum tetraspermum

Cross-Links

• PubChem: 98946
• LOTUS: LTS0070602
• wikiData: Q104964661