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

Details

• Internal ID: 939b137d-5eab-40e7-975c-8efae47e8012
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC(COC5C(C(C(C(O5)CO)O)O)O)C(C6=CC(=C(C=C6)O)OC)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@@H](CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H](C6=CC(=C(C=C6)O)OC)O)OC)O
• InChI: InChI=1S/C36H44O15/c1-44-25-10-17(4-7-22(25)38)30(40)29(16-49-36-33(43)32(42)31(41)28(13-37)51-36)50-24-9-6-19(12-27(24)46-3)35-21-15-47-34(20(21)14-48-35)18-5-8-23(39)26(11-18)45-2/h4-12,20-21,28-43H,13-16H2,1-3H3/t20-,21-,28-,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1
• InChI Key: ACAJCAKDKUCJJV-JQFVYRBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₁₅
• Molecular Weight: 716.70 g/mol
• Exact Mass: 716.26802069 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 0.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.22%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.13%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.28%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.65%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.09%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.87%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.15%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	87.70%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.59%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.87%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.70%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.16%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.11%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.25%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.71%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.20%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.62%	97.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.00%	90.24%
CHEMBL4581	P52732	Kinesin-like protein 1	80.59%	93.18%
CHEMBL2535	P11166	Glucose transporter	80.43%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.31%	94.45%

Plants that contains it

• Baccharis dracunculifolia

Cross-Links

• PubChem: 162953708
• LOTUS: LTS0063971
• wikiData: Q104908979