8-Acetoxy-4'-methoxypinoresinol

Details

• Internal ID: 7a4cae26-9346-44c2-8dc8-4c133d88abd5
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: [6-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
• SMILES (Canonical): CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)OC)OC
• SMILES (Isomeric): CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)OC)OC
• InChI: InChI=1S/C23H26O8/c1-13(24)31-23-12-30-21(14-6-8-18(26-2)20(9-14)28-4)16(23)11-29-22(23)15-5-7-17(25)19(10-15)27-3/h5-10,16,21-22,25H,11-12H2,1-4H3
• InChI Key: ZVILPMKYRJCFAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₈
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.16276778 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 2.10

Synonyms

• CHEBI:186344
• [6-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-uro[3,4-c]uran-3a-yl] acetate

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	99.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.76%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.76%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.28%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.47%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.51%	97.09%
CHEMBL2535	P11166	Glucose transporter	85.31%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.09%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.94%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.55%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.24%	99.17%
CHEMBL3438	Q05513	Protein kinase C zeta	81.29%	88.48%
CHEMBL5028	O14672	ADAM10	80.94%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.60%	89.62%

Plants that contains it

• Olea europaea

Cross-Links

• PubChem: 131751405
• LOTUS: LTS0081055
• wikiData: Q105384320