Jaceoside

Details

• Internal ID: daad5786-1965-4404-8126-eeb2fb359e89
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O
• InChI: InChI=1S/C23H24O12/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-14(33-12)7-15(22(32-2)19(17)28)34-23-21(30)20(29)18(27)16(8-24)35-23/h3-7,16,18,20-21,23-25,27-30H,8H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1
• InChI Key: YFZSQPRYLBGYKE-FZFRBNDOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₁₂
• Molecular Weight: 492.40 g/mol
• Exact Mass: 492.12677620 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 0.80

Synonyms

• 25474-11-7
• CHEMBL515459
• DTXSID30904224
• AKOS040735199
• NCGC00384867-01!5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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	99.57%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.40%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.48%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.51%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.99%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.80%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.30%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.96%	96.21%
CHEMBL220	P22303	Acetylcholinesterase	88.19%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.09%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.61%	95.56%
CHEMBL3194	P02766	Transthyretin	85.29%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.98%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.38%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.77%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.93%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.56%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.49%	95.83%

Plants that contains it

• Adenothamnus validus
• Arnica chamissonis
• Artemisia argyi
• Centaurea virgata
• Eriocaulon buergerianum
• Iris domestica
• Kickxia elatine
• Leiothrix flavescens
• Paronychia argentea

Cross-Links

• PubChem: 11179379
• LOTUS: LTS0084893
• wikiData: Q82873469