8-Acetoxypinoresinol

Details

• Internal ID: 63c0d82c-2ee4-4f69-ac7e-f67d7ceb4657
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: [3,6-bis(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)O)OC
• SMILES (Isomeric): CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC
• InChI: InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3
• InChI Key: NATDFORNCKZPCI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.80

Synonyms

• CHEBI:172658
• 1-acetoxy-2,6-bis(4-hydroxy-3-methoxyphenyl)-3,7-dioxabicyclo[3.3.0]octane
• [3,6-bis(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	99.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.03%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.80%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.36%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.17%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.93%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.65%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	84.20%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.04%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.89%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.67%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.06%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.44%	92.62%
CHEMBL5028	O14672	ADAM10	80.94%	97.50%

Plants that contains it

• Olea europaea

Cross-Links

• PubChem: 4485133
• LOTUS: LTS0071724
• wikiData: Q105176525