(2S)-2-[(2R,3R)-4-[(2R)-2-carboxy-2-[(E)-3-[(2R,3R)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

Details

• Internal ID: 47dd56ff-49aa-4dcf-b195-546e5e868661
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S)-2-[(2R,3R)-4-[(2R)-2-carboxy-2-[(E)-3-[(2R,3R)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
• InChI: InChI=1S/C54H44O24/c55-28-8-1-22(15-34(28)61)17-38(50(66)67)75-53(72)44-42-24(3-12-32(59)48(42)77-46(44)26-5-10-30(57)36(63)19-26)7-14-41(65)74-40(52(70)71)21-25-4-13-33(60)49-43(25)45(47(78-49)27-6-11-31(58)37(64)20-27)54(73)76-39(51(68)69)18-23-2-9-29(56)35(62)16-23/h1-16,19-20,38-40,44-47,55-64H,17-18,21H2,(H,66,67)(H,68,69)(H,70,71)/b14-7+/t38-,39-,40+,44+,45+,46-,47-/m0/s1
• InChI Key: KOYGYRPGLFKTAS-YENCOCJYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₄₄O₂₄
• Molecular Weight: 1076.90 g/mol
• Exact Mass: 1076.22225227 g/mol
• Topological Polar Surface Area (TPSA): 412.00 Ų
• XlogP: 5.60

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	99.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.72%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.87%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL3194	P02766	Transthyretin	90.40%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.24%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.04%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.79%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.62%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.42%	95.50%
CHEMBL233	P35372	Mu opioid receptor	86.39%	97.93%
CHEMBL236	P41143	Delta opioid receptor	85.81%	99.35%
CHEMBL3401	O75469	Pregnane X receptor	83.80%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	83.76%	91.19%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.10%	91.71%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.99%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.59%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.51%	89.67%

Plants that contains it

• Celastrus hindsii

Cross-Links

• PubChem: 163186931
• LOTUS: LTS0130385
• wikiData: Q105144049