5-[(2S,3R,4S,5R)-3-[(2S,3R,4S)-4-[[(E)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid

Details

• Internal ID: fe490299-cf25-487f-a748-afcd7abb0d25
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 5-[(2S,3R,4S,5R)-3-[(2S,3R,4S)-4-[[(E)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(COC3OC4=CC(=C(C=C4)O)C(=O)O)O)O)O)OC(CO)C(C5=CC(=C(C=C5)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](CO[C@H]3OC4=CC(=C(C=C4)O)C(=O)O)O)O)O)O[C@@H](CO)[C@@H](C5=CC(=C(C=C5)O)OC)O
• InChI: InChI=1S/C37H42O19/c1-49-26-12-19(5-7-23(26)40)30(43)28(14-38)55-25-9-3-18(11-27(25)50-2)4-10-29(42)52-16-37(48)17-53-36(33(37)45)56-32-31(44)24(41)15-51-35(32)54-20-6-8-22(39)21(13-20)34(46)47/h3-13,24,28,30-33,35-36,38-41,43-45,48H,14-17H2,1-2H3,(H,46,47)/b10-4+/t24-,28+,30-,31+,32-,33+,35+,36+,37-/m1/s1
• InChI Key: DQUIAEQXPXEISI-DQOUCDMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₂O₁₉
• Molecular Weight: 790.70 g/mol
• Exact Mass: 790.23202911 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 0.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.95%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.87%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.64%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.64%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.71%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.25%	89.62%
CHEMBL4208	P20618	Proteasome component C5	92.42%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.35%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.91%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.69%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.23%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.70%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.29%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.48%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.10%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.46%	94.33%
CHEMBL3194	P02766	Transthyretin	83.82%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.56%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.37%	94.42%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.32%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.81%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.28%	95.89%
CHEMBL5028	O14672	ADAM10	80.21%	97.50%

Plants that contains it

• Medicago truncatula

Cross-Links

• PubChem: 163186450
• LOTUS: LTS0267661
• wikiData: Q104987157