Fraxiresinol

Details

• Internal ID: e418f6f3-7209-43ae-8b74-b271cf3ee3d4
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: (3R,3aS,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2C3(COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)[C@@H]2[C@]3(CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O
• InChI: InChI=1S/C21H24O8/c1-25-15-6-11(4-5-14(15)22)19-13-9-28-20(21(13,24)10-29-19)12-7-16(26-2)18(23)17(8-12)27-3/h4-8,13,19-20,22-24H,9-10H2,1-3H3/t13-,19-,20-,21-/m1/s1
• InChI Key: IIWORNRJBHZPOA-PJBPFLDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₈
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.14711772 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.20

Synonyms

• 89199-97-3

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	99.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.23%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.20%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.49%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.08%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.97%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.88%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.43%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	86.33%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.98%	99.15%
CHEMBL4208	P20618	Proteasome component C5	85.46%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.79%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.74%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%

Plants that contains it

• Fraxinus chinensis subsp. rhynchophylla
• Fraxinus mandshurica
• Gentiana lutea
• Salvia santolinifolia
• Salvia trijuga

Cross-Links

• PubChem: 21632950
• LOTUS: LTS0089639
• wikiData: Q104399843