4-O-Methylbalanophonin

Details

• Internal ID: 531e3073-8515-48bc-bb70-e5385086ff3a
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
• SMILES (Canonical): COC1=C(C=C(C=C1)C2C(C3=C(O2)C(=CC(=C3)C=CC=O)OC)CO)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)/C=C/C=O)OC)CO)OC
• InChI: InChI=1S/C21H22O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-11,16,20,23H,12H2,1-3H3/b5-4+/t16-,20+/m1/s1
• InChI Key: AXBCRVXFVXYBFX-CGJGEUGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.14163842 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.40

Synonyms

• 215228-47-0

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.41%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.10%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.16%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.13%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	88.95%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.57%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.33%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.20%	97.09%

Plants that contains it

• Anastatica hierochuntica
• Cassytha filiformis

Cross-Links

• PubChem: 145709487
• LOTUS: LTS0038706
• wikiData: Q104920408