Arnottin II

Details

• Internal ID: d5287324-603b-4ec7-b8eb-0470095b9853
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3R)-6,7-dimethoxyspiro[2-benzofuran-3,6'-benzo[f][1,3]benzodioxole]-1,5'-dione
• SMILES (Canonical): COC1=C(C2=C(C=C1)C3(C=CC4=CC5=C(C=C4C3=O)OCO5)OC2=O)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1)[C@@]3(C=CC4=CC5=C(C=C4C3=O)OCO5)OC2=O)OC
• InChI: InChI=1S/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3/t20-/m1/s1
• InChI Key: JEHSMJTYFMMHKE-HXUWFJFHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₇
• Molecular Weight: 366.30 g/mol
• Exact Mass: 366.07395278 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 3.20

Synonyms

• C12258
• AC1L9F40
• CHEBI:31238
• (3R)-6,7-dimethoxyspiro[2-benzofuran-3,6'-benzo[f][1,3]benzodioxole]-1,5'-dione
• Q27114233
• (6R)-6',7'-dimethoxyspiro[benzo[f][1,3]benzodioxole-6,3'-isobenzofuran]-1',5-dione

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.65%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL4208	P20618	Proteasome component C5	95.54%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.84%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.44%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.38%	94.00%
CHEMBL2535	P11166	Glucose transporter	90.92%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.88%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.87%	93.99%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	90.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.31%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.53%	92.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.44%	82.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.07%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.40%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.81%	97.14%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.58%	96.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.47%	97.33%
CHEMBL1951	P21397	Monoamine oxidase A	80.38%	91.49%

Plants that contains it

• Zanthoxylum beecheyanum

Cross-Links

• PubChem: 443743
• LOTUS: LTS0077513
• wikiData: Q27114233