(2R,3S)-3-[5-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Details

• Internal ID: aa1ca1d3-abc0-4e5a-a02e-aa2add2e9bc3
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: (2R,3S)-3-[5-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)C5=C(C=CC(=C5)C=CC(=O)C6=C(C=C(C=C6)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=C(C=CC(=C5)/C=C/C(=O)C6=C(C=C(C=C6)O)O)O)O
• InChI: InChI=1S/C36H32O14/c37-15-28-31(44)33(46)34(47)36(50-28)48-20-13-26(43)30-27(14-20)49-35(17-3-5-18(38)6-4-17)29(32(30)45)22-11-16(2-10-24(22)41)1-9-23(40)21-8-7-19(39)12-25(21)42/h1-14,28-29,31,33-39,41-44,46-47H,15H2/b9-1+/t28-,29-,31-,33+,34-,35+,36-/m1/s1
• InChI Key: HQSOJLCLJXXUNB-QKDYQQTBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₂O₁₄
• Molecular Weight: 688.60 g/mol
• Exact Mass: 688.17920569 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: 3.50

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	99.81%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.70%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.46%	89.00%
CHEMBL3194	P02766	Transthyretin	92.92%	90.71%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.09%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.06%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.92%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.48%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.52%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.16%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.72%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.13%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.27%	91.07%
CHEMBL206	P03372	Estrogen receptor alpha	84.14%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.97%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.14%	96.00%

Plants that contains it

• Ochna integerrima

Cross-Links

• PubChem: 162911273
• LOTUS: LTS0121719
• wikiData: Q105032420