CID 13889713

Details

• Internal ID: 1fb6fab5-ac0a-4292-b32b-0cedbe771d7e
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: (3S,3aR,6R,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
• SMILES (Canonical): COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
• InChI: InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22-/m0/s1
• InChI Key: MFIHSKBTNZNJIK-FRMGNDQPSA-N
• Popularity: 27 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₇
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.18350323 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 2.90

Synonyms

• 41689-51-4
• (1S,3aR,4R,6aR)-1-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)hexahydrofuro[3,4-c]furan
• HY-N5107
• AKOS040760381
• AC-34052
• MS-27242
• CS-0032387
• (3S,3Ar,6R,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL220	P22303	Acetylcholinesterase	903 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL4302	P08183	P-glycoprotein 1	93.34%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.09%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.93%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.37%	89.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.64%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.26%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.92%	94.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.74%	94.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.48%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.26%	85.49%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.19%	89.44%

Plants that contains it

• Hernandia nymphaeifolia
• Magnolia biondii

Cross-Links

• PubChem: 13889713
• LOTUS: LTS0046140
• wikiData: Q104400369