Tremuloidin

Details

• Internal ID: 812f91ec-2fb3-457e-aedf-cc26a5dd3489
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OC2C(C(C(OC2OC3=CC=CC=C3CO)CO)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O
• InChI: InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
• InChI Key: FWPNCAYVELBDRB-BFMVXSJESA-N
• Popularity: 70 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₈
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.13146766 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 1.00

Synonyms

• 529-66-8
• tremuldin
• UNII-F2UU914Q2B
• F2UU914Q2B
• [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate
• beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 2-benzoate
• 2'-benzoylsalicin
• 2'-O-benzoylsalicin
• SALICIN 2-BENZOATE
• CHEMBL516994
• SCHEMBL1055081
• DTXSID00967366
• CHEBI:155892
• HY-W718146
• CS-0823206
• 2-(Hydroxymethyl)phenyl 2-O-benzoylhexopyranoside
• Q27277555
• 2-(hydroxymethyl)phenyl 2-O-benzoyl-beta-D-glucopyranoside
• .BETA.-D-GLUCOPYRANOSIDE, 2-(HYDROXYMETHYL)PHENYL, 2-BENZOATE
• (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3-yl 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.10%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.10%	94.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.73%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.04%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.74%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.75%	90.17%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.27%	97.53%

Plants that contains it

• Populus grandidentata
• Populus tremula
• Populus tremuloides
• Salix alba
• Salix babylonica
• Salix chaenomeloides
• Salix viminalis

Cross-Links

• PubChem: 3083619
• LOTUS: LTS0255628
• wikiData: Q27277555