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

Details

• Internal ID: 557c40a3-a88d-4770-a034-a4cd14cfe83e
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-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)O
• 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)O
• InChI: InChI=1S/C27H34O13/c1-34-16-5-12(6-17(35-2)20(16)30)25-14-10-37-24(13(14)9-38-25)11-4-15(29)26(18(7-11)36-3)40-27-23(33)22(32)21(31)19(8-28)39-27/h4-7,13-14,19,21-25,27-33H,8-10H2,1-3H3/t13-,14-,19+,21+,22-,23+,24+,25+,27-/m0/s1
• InChI Key: GZMNUFHJDKKCRX-XRFRWZFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₁₃
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.19994113 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.10

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	99.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.95%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.14%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.69%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.01%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.92%	96.61%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.72%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.89%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.27%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.71%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.95%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.91%	90.00%

Plants that contains it

• Eleutherococcus senticosus

Cross-Links

• PubChem: 162859894
• LOTUS: LTS0183975
• wikiData: Q105024456