(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 2c18e56d-8f5e-4d0c-b3b1-a713d25aaebd
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C(C(CO3)CC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)CO
• 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]([C@H](CO3)CC4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)CO
• InChI: InChI=1S/C33H46O17/c1-43-19-7-14(4-5-18(19)47-32-28(41)26(39)24(37)22(11-35)48-32)6-16-13-46-30(17(16)10-34)15-8-20(44-2)31(21(9-15)45-3)50-33-29(42)27(40)25(38)23(12-36)49-33/h4-5,7-9,16-17,22-30,32-42H,6,10-13H2,1-3H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,32+,33-/m0/s1
• InChI Key: FMRHEQINXVLPNS-USRUCTJJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₆O₁₇
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.27349999 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: -1.20

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	98.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.54%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	93.91%	85.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.63%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.97%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.60%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.13%	92.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.75%	89.44%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.46%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.38%	96.00%
CHEMBL4302	P08183	P-glycoprotein 1	86.30%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.04%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.43%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.11%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.12%	90.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.79%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.34%	97.33%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.30%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.24%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.12%	94.00%

Plants that contains it

• Galium sinaicum

Cross-Links

• PubChem: 10417396
• LOTUS: LTS0057296
• wikiData: Q104997994