(2S,3R,4S,5R,6S)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 80ab7137-d644-465b-8f06-97def002270d
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2S,3R,4S,5R,6S)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@H]([C@@H](O5)CO)O)O)O)OC
• InChI: InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20-,22-,23-,24+,25+,26+,28-/m0/s1
• InChI Key: WEKCEGQSIIQPAQ-YHEBDKKWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₁₃
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.21559120 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 0.40

Synonyms

There are no found synonyms.

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	99.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.64%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.93%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.14%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.02%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.61%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.94%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.02%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.87%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.53%	95.89%

Plants that contains it

• Baccharis dracunculifolia
• Daphne feddei
• Dendrobium moniliforme
• Osmanthus heterophyllus
• Sargentodoxa cuneata
• Saussurea medusa
• Strychnos axillaris
• Strychnos lucida
• Tinospora sinensis
• Veronica thymoides subsp. pseudocinerea

Cross-Links

• PubChem: 161481407
• LOTUS: LTS0268220
• wikiData: Q105303117