Saucernetin

Details

• Internal ID: ae296b9a-8fcf-4544-80eb-2e1f742fea11
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
• IUPAC Name: (2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
• SMILES (Canonical): CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
• InChI: InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1
• InChI Key: JLJAVUZBHSLLJL-HCIHMXRSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₅
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.19367399 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 4.40

Synonyms

• CHEMBL57542
• 83377-13-3
• CHEBI:9041
• MEGxp0_001035
• ACon1_000722
• Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, (2R,3S,4S,5R)-
• AC1L9DVH
• (+)-Saucernetin
• SureCN10903556
• 2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan
• SCHEMBL10903556
• DTXSID401003372
• (2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
• BDBM50021514
• AKOS040734274
• NCGC00169422-01
• BRD-K12466543-001-01-6
• Q27108244
• (2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran
• NCGC00169422-02!(2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.48%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.99%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.95%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.33%	94.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.28%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.98%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.50%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.92%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.83%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.51%	89.62%
CHEMBL4208	P20618	Proteasome component C5	80.47%	90.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.23%	96.86%

Plants that contains it

• Catalpa bignonioides
• Cirsium arvense var. integrifolium
• Entada phaseoloides
• Erymophyllum tenellum
• Esenbeckia nesiotica
• Hyptis tomentosa
• Ipomoea cristulata
• Medicago sativa
• Myristica fragrans
• Nothofagus menziesii
• Pancratium trianthum
• Piper pedicellosum
• Rhodotypos scandens
• Saururus cernuus
• Saururus chinensis
• Virola surinamensis
• Xanthostemon oppositifolius

Cross-Links

• PubChem: 443018
• NPASS: NPC312713
• ChEMBL: CHEMBL57542
• LOTUS: LTS0180503
• wikiData: Q27108244