Aschantin

Details

• Internal ID: f168a828-1cfa-43fd-8b31-9e8acbab6188
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: 5-[6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5
• InChI: InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3
• InChI Key: ONDWGDNAFRAXCN-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₇
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.15220310 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 2.80

Synonyms

• ONDWGDNAFRAXCN-UHFFFAOYSA-N
• 1,3-Benzodioxole, 5-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4S,6aR)-
• 5-[(4r)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan-1-yl]-1,3-benzodioxole
• 1,3-Benzodioxole, 5-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-
• 1H,3H-Furo[3,4-c]furan, 3a.beta.,4,6,6a.beta.-tetrahydro-1.beta.-[3,4-(methylenedioxy)phenyl]-4.beta.-(3,4,5-trimethoxyphenyl)-
• 5-((1S,3aR,4S,6aR)-4-(3,4,5-Trimethoxyphenyl)hexahydrofuro[3,4-c]furan-1-yl)benzo[d][1,3]dioxole

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	96.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.87%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.39%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.26%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.15%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.93%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.64%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.08%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.49%	94.80%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.46%	82.67%
CHEMBL3438	Q05513	Protein kinase C zeta	86.44%	88.48%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.29%	96.00%
CHEMBL2535	P11166	Glucose transporter	84.87%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.65%	85.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.38%	94.03%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.06%	80.96%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.95%	89.44%

Plants that contains it

• Achillea holosericea
• Artemisia absinthium
• Artemisia arborescens
• Artemisia argentea
• Artemisia gorgonum
• Artemisia siversiana
• Magnolia biondii
• Magnolia coco

Cross-Links

• PubChem: 3836321
• LOTUS: LTS0220965
• wikiData: Q105194614