3,4-Divanillyltetrahydrofuran

Details

• Internal ID: c71d7ddd-21af-4acb-a167-a85fa5e8c590
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans
• IUPAC Name: 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol
• SMILES (Canonical): COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O
• InChI: InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
• InChI Key: ROGUIJKVZZROIQ-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 3.50

Synonyms

• 34730-78-4
• 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol
• SCUTELLAREIN TETRAMETHYLETHER(RG)
• 3,4-Divanilyletrahydrofuran
• 3,4-divanillyl tetrahydrofuran
• CHEMBL405043
• Creosol, alpha,alpha'-(tetrahydro-3,4-furandiyl)di-
• SCHEMBL3470642
• DTXSID20956217
• ROGUIJKVZZROIQ-UHFFFAOYSA-N
• (-) 3,4-divanillyl tetrahydrofuran
• 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan
• Q4634070
• 4,4'-(tetrahydrofuran-3,4-diyldimethanediyl)bis(2-methoxyphenol)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3305	P04278	Testis-specific androgen-binding protein	309.03 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.31%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.35%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.93%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.50%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.75%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.83%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.19%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.89%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	80.36%	83.82%

Plants that contains it

• Calocedrus formosana
• Dracaena draco
• Illicium verum
• Larix sibirica
• Picea abies
• Urtica dioica

Cross-Links

• PubChem: 182210
• LOTUS: LTS0075117
• wikiData: Q4634070