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

Details

• Internal ID: 97c29ea8-600e-4acf-98ab-3371297c4f49
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(2R,3S)-6-hydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C\C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-23-40-46(63)48(65)50(67)54(73-40)69-35-17-28(16-32(59)18-35)42-43-36(19-34(61)21-38(43)71-51(42)25-5-11-30(57)12-6-25)44-41-27(4-1-24-2-9-29(56)10-3-24)15-33(60)20-37(41)70-52(44)26-7-13-31(58)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1-/t39-,40-,42+,44-,45-,46-,47+,48+,49-,50-,51+,52+,53-,54-/m1/s1
• InChI Key: FKKZAWUTFQGDKT-LFRINSAPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₂O₁₉
• Molecular Weight: 1005.00 g/mol
• Exact Mass: 1004.31027942 g/mol
• Topological Polar Surface Area (TPSA): 318.00 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	99.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.50%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	93.48%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	93.28%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.48%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.98%	86.92%
CHEMBL242	Q92731	Estrogen receptor beta	91.62%	98.35%
CHEMBL3194	P02766	Transthyretin	91.15%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.03%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.69%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.68%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.68%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.49%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.06%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.83%	91.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.74%	95.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.60%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.25%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.94%	89.67%
CHEMBL1951	P21397	Monoamine oxidase A	80.12%	91.49%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 162831676
• LOTUS: LTS0044326
• wikiData: Q104996670