[3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3-oxo-3-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]prop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

Details

• Internal ID: 5c75df70-ad2b-4fc5-9000-09c664a2057a
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3-oxo-3-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]prop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
• SMILES (Canonical): C1=CC(=CC=C1O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC4=C(C(=C3)O)OC(C4C(=O)OCC5C(C(C(C(O5)OC6=CC=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC4=C(C(=C3)O)OC(C4C(=O)OCC5C(C(C(C(O5)OC6=CC=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O
• InChI: InChI=1S/C42H42O20/c43-20-3-7-22(8-4-20)58-41-36(53)34(51)32(49)28(60-41)16-56-30(48)12-1-18-13-24-31(38(62-39(24)27(47)14-18)19-2-11-25(45)26(46)15-19)40(55)57-17-29-33(50)35(52)37(54)42(61-29)59-23-9-5-21(44)6-10-23/h1-15,28-29,31-38,41-47,49-54H,16-17H2
• InChI Key: YKDLPLBPZOTMRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₂O₂₀
• Molecular Weight: 866.80 g/mol
• Exact Mass: 866.22694372 g/mol
• Topological Polar Surface Area (TPSA): 321.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.84%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.43%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.08%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.65%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	93.64%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.61%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.05%	94.73%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.20%	85.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.24%	99.15%
CHEMBL3194	P02766	Transthyretin	88.93%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.56%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.09%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.66%	80.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.36%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.99%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.85%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.31%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.02%	97.21%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.40%	97.33%

Plants that contains it

• Vaccinium dunalianum

Cross-Links

• PubChem: 74424258
• LOTUS: LTS0223087
• wikiData: Q105349609