Jaceidin 4'-glucuronide

Details

• Internal ID: a63a92c4-d71e-4ee3-9fc3-765199500575
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
• InChI: InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1
• InChI Key: IXUDTZUOBGRRSD-NKUGBYDDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₁₄
• Molecular Weight: 536.40 g/mol
• Exact Mass: 536.11660544 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 1.20

Synonyms

• Jaceidin 4'-O-glucuronide
• CHEBI:185178
• DTXSID801341617
• (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.24%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.79%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.25%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3194	P02766	Transthyretin	91.52%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.68%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.11%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.35%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.19%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.01%	95.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.79%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.47%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	82.84%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.51%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.35%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	82.30%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.99%	99.23%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 21722026
• LOTUS: LTS0202358
• wikiData: Q76512105