(2S,3R,4S,5R,6R)-2-[4-[(3S,3aR,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 3dbcc138-5ddf-4890-aef6-9ba7ae0b925c
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[4-[(3S,3aR,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)OC
• InChI: InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23+,24+,25+,26+,27-,28-,29+,30-,33+,34+/m1/s1
• InChI Key: FFDULTAFAQRACT-UGCRQZLSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₆O₁₈
• Molecular Weight: 742.70 g/mol
• Exact Mass: 742.26841461 g/mol
• Topological Polar Surface Area (TPSA): 254.00 Ų
• XlogP: -1.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.48%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.49%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.21%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.90%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.79%	96.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.09%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.00%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.12%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.95%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.95%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.94%	97.14%
CHEMBL4208	P20618	Proteasome component C5	80.08%	90.00%

Plants that contains it

• Eleutherococcus senticosus
• Viscum album

Cross-Links

• PubChem: 162941459
• LOTUS: LTS0176057
• wikiData: Q104994400