Mulberrofuran W

Details

• Internal ID: 91bdffc5-9257-4200-9480-89662c33cd25
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
• InChI: InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9-,21-11-
• InChI Key: YUFBSQFJPYHMTK-QUYCRGELSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₄
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.24570956 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 8.60

Synonyms

• 5-(6-hydroxy-1-benzofuran-2-yl)-4-((2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
• 5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
• RefChem:160008
• CHEMBL562810
• SCHEMBL31237295
• BDBM50303004

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	2700 nM	IC50	PMID: 19846295

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.00%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.47%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.52%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.22%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.41%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.40%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.29%	85.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.97%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.51%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.90%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.63%	99.15%

Plants that contains it

• Morus mongolica

Cross-Links

• PubChem: 45273151
• NPASS: NPC142308
• ChEMBL: CHEMBL562810
• LOTUS: LTS0081863
• wikiData: Q104400268