UCSF

ZINC03847505

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 20 No

Popular Name: Salicin Salicin

Find On: PubMed — Wikipedia — Google

CAS Number: 138-52-3

Other Names:

(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-Hydroxymethyl-6-(2-hydroxymethyl-phenoxy)-tetrahydro-pyran-3,4,5-triol

138-52-3; 2-(hydroxymethyl)-phenyl-beta-D-glucopyranoside; CPD-1142; D(-)-salicin; salicin; salicoside

138-52-3; C01451; Salicin; Salicoside

2(hydroxymethyl)phenyl-beta-D-glucopyranoside; 2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside; 2-(hydroxymethyl)phenyl beta-D-glucopyranoside; AI3-19099; B-D-Glucopyranoside, 2-(hydroxymethyl)phenyl; Benzyl alcohol, o-hydroxy-, o-glucoside; NCGC00142605-0

2- phenyl-beta-D-glucopyranoside

2-(Hydroxymethyl)phenyl beta-D-glucopyranoside; AI3-19099; B-D-Glucopyranoside, 2-(hydroxymethyl)phenyl; Benzyl alcohol, o-hydroxy-, o-glucoside; C8H10O; EINECS 205-331-6; LS-71545; NSC 5751; Salicin; Salicin (6CI,8CI); Salicine; Salicoside; Salicyl alcoh

2-(Hydroxymethyl)phenyl hexopyranoside; D-Salicin; delta-Salicin; Salicin; Salicine; Salicoside; Salicyl alcohol glucoside; Saligenin beta-D-glucopyranoside; Saligenin beta-delta-glucopyranoside; Saligenin-b-D-glucopyranoside; Saligenin-beta-D-glucopyrano

2-(Hydroxymethyl)phenyl hexopyranoside;D-Salicin;delta-Salicin;Salicin;Salicine;Salicoside;Salicyl alcohol glucoside;Saligenin beta-D-glucopyranoside;Saligenin beta-delta-glucopyranoside;Saligenin-b-D-glucopyranoside;Saligenin-beta-D-glucopyranoside;Salig

2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside

2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside; 2-(hydroxymethyl)phenyl-beta-D-glucopyranoside; D-(-)-salicin; o-(hydroxymethyl)phenyl beta-D-glucopyranoside; salicin; salicyl alcohol glucoside; saligenin beta-D-glucopyranoside

461

BRD-K64614248-001-02-4

CHEBI:15058; CHEBI:26591; CHEBI:9002

D(-)-Salicin, 99+%

D-(-)-Salicin

D-(-)-Salicin, 99%

MFCD00006590

NA

sal-

Salicin (MI

Salicin (Salicoside, Salicine)

SALICIN; [138-52-3]

Salicoside

Salicoside, Salicine

Saligenin glucoside

USP)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.04 -7.34 -8.93 5 7 0 120 286.28 4 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 0.825 Bitter DB
Purity 15-25% APIChem
M.P 196-202 °C Indofine Natural Products
Mp [°C] 197 - 200 Acros Organics
mp 198 - 200 MolMall (formerly Molecular Diversity Preservation International)
MP 200 TCI
Melting_Point 200-203? Alfa-Aesar
Melting_Point 200-203° Alfa-Aesar
Purity 95% Fluorochem
biological_use Analgesic IBScreen Bioactives
Therapy analgesic, antipyretic SMDC Pharmakon
biological_use Antipyretic IBScreen Bioactives IBScreen Bioactives
biological_use Antirheumatic agent IBScreen Bioactives
UniProt Database Links CHBF_ECOLI; GMUD_BACSU; HGGL_SECCE; PTG3C_STACT; PTIBC_ECOLI; PTU3C_STACT; SUC2_ARATH; SUC9_ARATH; SUT1_ORYSJ; SUT5_ORYSJ ChEBI
Target COX Selleck Chemicals
Patent Database Links EP1938803; EP1942181; US2005080003; US2007191415; US2007231403; WO2006046123 ChEBI
biological_source Glucoside of poplar and willow bark ZereneX Building Blocks
H phrase H317: May cause an allergic skin reaction Acros Organics
Target Others Selleck Chemicals
P phrase P280: Wear eye protection/face protection Acros Organics
mechanism Precousor of aspirine via methabolism IBScreen Bioactives
R phrase R43: May cause sensitisation by skin contact. Acros Organics
Reactome Database Links REACT_15538; REACT_163726; REACT_22239; REACT_22289 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes.; S37: Wear suitable gloves. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )