Gnetofuran A

Details

• Internal ID: 60c32667-4420-45a2-80a2-c0ea6c7ce605
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[(E)-2-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
• SMILES (Canonical): COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC4=CC(=CC(=C4)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C4=CC(=CC(=C4)O)O
• InChI: InChI=1S/C25H24O7/c1-30-22-11-16(5-6-21(22)29)24-20(13-26)19-9-15(10-23(31-2)25(19)32-24)4-3-14-7-17(27)12-18(28)8-14/h3-12,20,24,26-29H,13H2,1-2H3/b4-3+/t20-,24+/m1/s1
• InChI Key: IAVPPBSOVIMKKR-MIHLAISXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₇
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.15220310 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.70

Synonyms

• 526214-78-8
• GnetofuranA
• 5-[(E)-2-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethenyl]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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL3194	P02766	Transthyretin	92.45%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.92%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.52%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.18%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.01%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	86.68%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.76%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.34%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.13%	94.45%

Plants that contains it

• Gnetum klossii

Cross-Links

• PubChem: 10895404
• LOTUS: LTS0114189
• wikiData: Q105036299