(2S,3R,4S,5S,6R)-2-[4-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: f5811a98-e4c5-432e-b6c6-b286c4758321
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C7C(C(OC7=C6)C8=CC=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)C1=CC(=CC(=C1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C\C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C7[C@@H]([C@H](OC7=C6)C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C1=CC(=CC(=C1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-33-9-3-25(4-10-33)1-2-26-15-36(66)45-38(16-26)80-57(28-7-13-35(14-8-28)79-60-55(76)52(73)49(70)42(24-63)84-60)44(45)30-19-37(67)46-39(20-30)81-56(43(46)29-17-31(64)21-32(65)18-29)27-5-11-34(12-6-27)78-59-54(75)51(72)48(69)41(23-62)83-59/h1-21,40-44,47-76H,22-24H2/b2-1-/t40-,41-,42-,43+,44+,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1
• InChI Key: KZBLHOUHUKBAQP-FCXVCLQLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₆₂O₂₄
• Molecular Weight: 1167.10 g/mol
• Exact Mass: 1166.36310284 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: 2.30

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	99.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.36%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.64%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.15%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.93%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	92.28%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.68%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL3194	P02766	Transthyretin	91.14%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.09%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.79%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.96%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.83%	99.15%
CHEMBL4208	P20618	Proteasome component C5	85.26%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.20%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.14%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.25%	91.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.32%	97.36%

Plants that contains it

• Gnetum gnemon

Cross-Links

• PubChem: 6325283
• LOTUS: LTS0212035
• wikiData: Q105148068