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

Details

• Internal ID: 8d299d9c-a635-4763-9e0e-3546cf8530f7
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-methoxy-4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)phenol
• SMILES (Canonical): CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
• SMILES (Isomeric): CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
• InChI: InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3
• InChI Key: ITDOFWOJEDZPCF-UHFFFAOYSA-N
• Popularity: 28 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₄
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.15180918 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 4.40

Synonyms

• (+/-)-trans-Dehydrodiisoeugenol
• (+/-)-Licarin A
• 2-methoxy-4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)phenol
• 23518-30-1
• MLS002638502
• CHEMBL1732407
• SCHEMBL11565346
• 2-methoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
• HMS3095C12
• 51020-86-1
• SMR001547976
• FT-0689368
• FT-0775699
• FT-0776776
• 2-methoxy-4-(7-methoxy-3-methyl-5-[prop-1-enyl]-2,3-dihydrobenzofuran-2-yl)phenol

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	98.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.27%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.40%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	90.78%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.03%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.91%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.85%	89.00%
CHEMBL3194	P02766	Transthyretin	88.68%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.96%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.16%	97.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.81%	89.62%
CHEMBL2535	P11166	Glucose transporter	80.04%	98.75%

Plants that contains it

• Cremastosperma microcarpum
• Iryanthera lancifolia
• Krameria bicolor
• Leucas aspera
• Machilus japonica
• Machilus obovatifolia
• Machilus thunbergii
• Magnolia kachirachirai
• Myristica castaneifolia
• Myristica fragrans
• Nectandra amazonum
• Ocotea porosa
• Saururus cernuus
• Viburnum cylindricum

Cross-Links

• PubChem: 73548
• LOTUS: LTS0185228
• wikiData: Q105119971