Viniferifuran

Details

• Internal ID: 449605d2-b57e-4b6b-a19f-9c28462874f4
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol
• SMILES (Canonical): C1=CC(=CC=C1C=CC2=C3C(=CC(=C2)O)OC(=C3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C\C2=C3C(=CC(=C2)O)OC(=C3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O
• InChI: InChI=1S/C28H20O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,29-33H/b4-1-
• InChI Key: MTRJOEZPTJRJOB-RJRFIUFISA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₀O₆
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.12598835 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 6.10

Synonyms

• Amurensin H
• CHEBI:180720
• 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-1-benzouran-3-yl]benzene-1,3-diol

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
CHEMBL242	Q92731	Estrogen receptor beta	99.22%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.92%	91.11%
CHEMBL3194	P02766	Transthyretin	97.60%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.18%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.55%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.15%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.70%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.48%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.39%	83.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.96%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.64%	98.95%
CHEMBL3959	P16083	Quinone reductase 2	86.46%	89.49%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.26%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.96%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.07%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.17%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.77%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.09%	90.93%
CHEMBL1900	P15121	Aldose reductase	80.45%	92.38%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 131751470
• LOTUS: LTS0269282
• wikiData: Q105171827