Isosalicin

Details

• Internal ID: 48f467b7-e00d-47b4-82e9-7c1991b50c89
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol
• SMILES (Canonical): C1=CC=C(C(=C1)COC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)COC2C(C(C(C(O2)CO)O)O)O)O
• InChI: InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2
• InChI Key: VBSPBYNZPRRGSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₇
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.10525291 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -1.10

Synonyms

• 2-(HYDROXYMETHYL)-6-[(2-HYDROXYPHENYL)METHOXY]OXANE-3,4,5-TRIOL
• 7724-09-6

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	99.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.03%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.63%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.99%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.90%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.77%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.16%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.31%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.31%	94.00%

Plants that contains it

• Catharanthus roseus
• Crepis foetida
• Crepis foetida subsp. rhoeadifolia
• Foeniculum vulgare

Cross-Links

• PubChem: 12304407
• LOTUS: LTS0273091
• wikiData: Q105283468