[2-[2,6-Dihydroxy-3-[2-[3-hydroxy-2-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-5-methylphenyl]acetyl]-4-methylphenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 4c20e6e1-129c-463f-81f2-f6f6db4ca674
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: [2-[2,6-dihydroxy-3-[2-[3-hydroxy-2-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-5-methylphenyl]acetyl]-4-methylphenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(O2)C(=C(C=C3C)O)C4C(C(C(C(O4)CO)O)O)O)CC(=O)C5=C(C(=C(C=C5C)O)C6C(C(C(C(O6)CO)O)O)OC(=O)C=CC7=CC=C(C=C7)O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(O2)C(=C(C=C3C)O)C4C(C(C(C(O4)CO)O)O)O)CC(=O)C5=C(C(=C(C=C5C)O)C6C(C(C(C(O6)CO)O)O)OC(=O)C=CC7=CC=C(C=C7)O)O
• InChI: InChI=1S/C47H48O19/c1-18-10-22(35(24(51)11-18)29-15-28(55)34-20(3)13-26(53)37(44(34)63-29)45-43(62)41(60)38(57)30(16-48)64-45)14-27(54)33-19(2)12-25(52)36(40(33)59)46-47(42(61)39(58)31(17-49)65-46)66-32(56)9-6-21-4-7-23(50)8-5-21/h4-13,15,30-31,38-39,41-43,45-53,57-62H,14,16-17H2,1-3H3
• InChI Key: FVTSPEQYMATRLK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₄₈O₁₉
• Molecular Weight: 916.90 g/mol
• Exact Mass: 916.27897930 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: 2.10

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	99.83%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.96%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	96.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.27%	86.33%
CHEMBL3194	P02766	Transthyretin	92.71%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	91.52%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.94%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.86%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.72%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.99%	91.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.82%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.63%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.49%	90.93%
CHEMBL4208	P20618	Proteasome component C5	86.30%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.33%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.47%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.43%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.90%	91.24%

Plants that contains it

• Aloe ferox

Cross-Links

• PubChem: 163079884
• LOTUS: LTS0224268
• wikiData: Q105002735