5-[(2S,3S)-5-[(E)-2-[(2R,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Details

• Internal ID: 0caef4de-2650-42ad-a2a4-9f9d24510929
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[(2S,3S)-5-[(E)-2-[(2R,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• SMILES (Canonical): C1=CC(=CC=C1C2C(C3=C(O2)C=C(C(=C3)C=CC4=CC5=C(C=C4)OC(C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=C(C(=C3)/C=C/C4=CC5=C(C=C4)O[C@H]([C@H]5C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O
• InChI: InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-18-38(60)23-39(61)19-33)44-22-32(46(65)27-48(44)67-54)3-1-28-2-16-47-43(17-28)52(56(66-47)31-8-14-37(59)15-9-31)45-25-42(64)26-49-53(45)51(34-20-40(62)24-41(63)21-34)55(68-49)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51+,52+,54+,55-,56-/m0/s1
• InChI Key: MDPYLJIHFPMHSM-FFNIYQRWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₄₂O₁₂
• Molecular Weight: 906.90 g/mol
• Exact Mass: 906.26762677 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 10.00

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	99.18%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.63%	91.49%
CHEMBL3194	P02766	Transthyretin	94.36%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	92.39%	83.82%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.40%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.73%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.73%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.65%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	85.91%	98.35%
CHEMBL2581	P07339	Cathepsin D	85.38%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.01%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.98%	89.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.46%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.71%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.87%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.38%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.10%	85.14%

Plants that contains it

• Vitis amurensis
• Vitis betulifolia

Cross-Links

• PubChem: 162962106
• LOTUS: LTS0043661
• wikiData: Q105161898