4-(7-Methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)benzene-1,2-diol

Details

• Internal ID: 909dac83-0a20-4a07-88c4-7189e1e11085
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)benzene-1,2-diol
• SMILES (Canonical): CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)O
• SMILES (Isomeric): CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)O
• InChI: InChI=1S/C19H20O4/c1-4-5-12-8-14-11(2)18(23-19(14)17(9-12)22-3)13-6-7-15(20)16(21)10-13/h4-11,18,20-21H,1-3H3
• InChI Key: UKKOBYISDCTTBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 4.10

Synonyms

There are no found synonyms.

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	98.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.92%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.95%	86.33%
CHEMBL3194	P02766	Transthyretin	89.41%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.82%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.96%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	84.96%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.84%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%

Plants that contains it

• Magnolia kachirachirai

Cross-Links

• PubChem: 75078955
• LOTUS: LTS0076464
• wikiData: Q105274632