mulberrofuran Y

Details

• Internal ID: 8b6c08c1-187a-4b41-93f1-aafc15a46270
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl]benzene-1,3-diol
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C(=CC2=C1C=C(O2)C3=CC(=CC(=C3)O)O)O)OC)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C(C(=CC2=C1C=C(O2)C3=CC(=CC(=C3)O)O)O)OC)/C)C
• InChI: InChI=1S/C25H28O5/c1-15(2)6-5-7-16(3)8-9-20-21-13-23(17-10-18(26)12-19(27)11-17)30-24(21)14-22(28)25(20)29-4/h6,8,10-14,26-28H,5,7,9H2,1-4H3/b16-8+
• InChI Key: WLJKBVCQTOXSPP-LZYBPNLTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₅
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.19367399 g/mol
• Topological Polar Surface Area (TPSA): 83.10 Ų
• XlogP: 6.70

Synonyms

• 5-(4-((2E)-3,7-dimethylocta-2,6-dienyl)-6-hydroxy-5-methoxy-1-benzofuran-2-yl)benzene-1,3-diol
• 5-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl]benzene-1,3-diol
• RefChem:160010
• 329319-23-5
• CHEMBL448850
• SCHEMBL31237239

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	99.52%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.48%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.08%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.66%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.35%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.08%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.69%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.08%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.63%	89.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.88%	94.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.01%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.91%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.26%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.32%	85.14%

Plants that contains it

• Morus alba
• Morus mongolica

Cross-Links

• PubChem: 10621441
• NPASS: NPC133065
• ChEMBL: CHEMBL448850
• LOTUS: LTS0216229
• wikiData: Q105307991