Curculigoside B

Details

• Internal ID: 637b0ff4-792e-47f0-8bdb-adec1c4dfeb0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxy-6-methoxybenzoate
• InChI: InChI=1S/C21H24O11/c1-29-14-4-2-3-12(24)16(14)20(28)30-9-10-7-11(23)5-6-13(10)31-21-19(27)18(26)17(25)15(8-22)32-21/h2-7,15,17-19,21-27H,8-9H2,1H3/t15-,17-,18+,19-,21-/m1/s1
• InChI Key: DIZYHORWVKHYCQ-PEVLUNPASA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₁₁
• Molecular Weight: 452.40 g/mol
• Exact Mass: 452.13186158 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 0.90

Synonyms

• 143601-09-6
• [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxy-6-methoxybenzoate
• DTXSID80162478
• 2-beta-D-Glucopyranosyloxy-5-hydroxybenzyl-2'-methoxy-6'-hydroxybenzoate
• beta-D-Glucopyranoside, 4-hydroxy-2-(((2-hydroxy-6-methoxybenzoyl)oxy)methyl)phenyl
• (5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl 2-hydroxy-6-methoxybenzoate
• RefChem:128865
• DTXCID2084969
• 5-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl 2-hydroxy-6-methoxybenzoate
• CHEMBL403237
• orb1684675
• SCHEMBL29419859
• HY-N7646
• XH1536
• AKOS040760355
• AC-34913
• DA-72428
• MS-28217
• XC171538
• CS-0134953
• E87187
• (4-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2H-pyran-2-yl]oxy}benzen-2-yl)methyl 6-hydroxy-2-methoxybenzoate
• [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl 2-hydroxy-6-methoxy-benzoate

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.98%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.03%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.34%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.31%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.86%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.04%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	86.11%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.92%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	84.17%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.05%	89.62%
CHEMBL3194	P02766	Transthyretin	83.02%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.37%	97.09%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 132567
• NPASS: NPC260604
• ChEMBL: CHEMBL403237
• LOTUS: LTS0077526
• wikiData: Q83031157