Mulberrofuran D

Details

• Internal ID: e5b1a9f9-625c-4da2-a6cd-3ea778d917ee
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)/C)C
• InChI: InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+
• InChI Key: WCJPAQJEARHLGS-KEBDBYFISA-N
• Popularity: 6 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

• NSC649227
• CHEMBL517247
• SCHEMBL13233447
• SCHEMBL31237299
• BDBM50303006
• NSC-649227
• 6-hydroxyl-7-geranyl-2-(6'-prenyl-3',5'-dihydroxylphenyl) benzofuran
• 5-(7-(3,7-Dimethyl-2,6-octadienyl)-6-hydroxy-1-benzofuran-2-yl)-4-(3-methyl-2-butenyl)-1,3-benzenediol
• 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol

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	4300 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	98.35%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.13%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.60%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.14%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.73%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.52%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.46%	96.95%
CHEMBL4208	P20618	Proteasome component C5	85.81%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.74%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.53%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.60%	85.30%

Plants that contains it

• Morus mongolica

Cross-Links

• PubChem: 5467256
• NPASS: NPC297531
• ChEMBL: CHEMBL517247
• LOTUS: LTS0193806
• wikiData: Q104400267