[2-[4-[[4-[(3,4-Dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: ed1983a9-2301-44b7-82a7-a7f635750cee
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [2-[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)OC)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)OC)OC
• InChI: InChI=1S/C36H40O14/c1-44-26-9-5-20(15-28(26)45-2)12-22-18-47-35(43)23(22)13-21-6-10-27(29(16-21)46-3)48-36-33(42)34(32(41)30(17-37)49-36)50-31(40)11-7-19-4-8-24(38)25(39)14-19/h4-11,14-16,22-23,30,32-34,36-39,41-42H,12-13,17-18H2,1-3H3
• InChI Key: OHQVJZXZOCBRIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₀O₁₄
• Molecular Weight: 696.70 g/mol
• Exact Mass: 696.24180595 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 3.70

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	99.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.93%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.96%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.70%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.39%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.95%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.42%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.11%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.38%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	89.17%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.78%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.66%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.90%	86.92%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.21%	97.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.13%	92.95%
CHEMBL3194	P02766	Transthyretin	83.35%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.13%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.58%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.19%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.06%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.54%	92.50%

Plants that contains it

• Centaurea melitensis

Cross-Links

• PubChem: 73241005
• LOTUS: LTS0193502
• wikiData: Q105192212