5-hydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 11cea3b6-993f-483d-8c6b-9dcd7b826f4c
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 5-hydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O)C
• InChI: InChI=1S/C26H28O10/c1-12(2)3-8-15-17(35-26-25(33)24(32)23(31)19(10-27)36-26)9-18-20(21(15)29)22(30)16(11-34-18)13-4-6-14(28)7-5-13/h3-7,9,11,19,23-29,31-33H,8,10H2,1-2H3/t19-,23-,24-,25-,26+/m0/s1
• InChI Key: GOUJYQCSCPQKDS-DAZBKPSJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₀
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.16824709 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 2.80

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	99.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.86%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.56%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.44%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.31%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.69%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	90.87%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.43%	95.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.42%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.33%	85.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.11%	91.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.97%	96.21%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.20%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.51%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.49%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	82.30%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.56%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.03%	95.83%

Plants that contains it

• Genista ephedroides

Cross-Links

• PubChem: 162976814
• LOTUS: LTS0062575
• wikiData: Q105014590