Helicin

Details

• Internal ID: beeb14f8-e140-4137-a969-8319c9a04a40
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
• SMILES (Canonical): C1=CC=C(C(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
• InChI Key: BGOFCVIGEYGEOF-UJPOAAIJSA-N
• Popularity: 320 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₇
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.08960285 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -1.50

Synonyms

• 618-65-5
• 2-(beta-D-Glucopyranosyloxy)benzaldehyde
• 2-Formylphenyl beta-D-Glucopyranoside
• 6N4TI8P9R5
• CHEBI:73235
• salicylaldehyde beta-D-glucopyranoside
• 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
• 2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde
• helicine
• UNII-6N4TI8P9R5
• Salicylaldehyde beta-D-glucoside
• EINECS 210-558-9
• MFCD00006589
• Helicin, 99%
• HELICIN [MI]
• HELICIN [WHO-DD]
• SCHEMBL987304
• Salicylaldehyde-beta-D-glucoside
• CHEMBL2289230
• DTXSID20877231
• BGOFCVIGEYGEOF-UJPOAAIJSA-N
• HY-N7060
• s4965
• AKOS024307553
• CCG-267288
• AS-76118
• 2-hydroxybenzaldehyde beta-D-glucopyranoside
• CS-0082146
• H0908
• T72715
• 8E03EFBD-8037-4DFA-9E23-BD9FDD375EC2
• Q15411001
• 2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzaldehyde

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.90%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.73%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.10%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.08%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.00%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.19%	95.50%

Plants that contains it

• Crepis foetida
• Crepis foetida subsp. rhoeadifolia

Cross-Links

• PubChem: 101799
• LOTUS: LTS0102602
• wikiData: Q15411001