UCSF

ZINC00057908

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 No

Popular Name: Esculetin Esculetin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1/1/305 , 305-01-1 , [305-01-1]

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) 1.02 1.09 -13.39 2 4 0 71 178.143 0 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Metab. of infected sweet potato also found in Aesculus, Atropa, Datura, Digitalis and other plants; found in some ferns ZereneX Building Blocks
biological_use Antifungal ZereneX Building Blocks
mechanism Leukotriene antagonist in-vitro ZereneX Building Blocks
M.P 271-273 C Indofine
MP 271-273o C Indofine
Purity 95% Fluorochem
Purity 98.0% APIChem
biological_use Antifungal IBScreen Bioactives
Melting_Point ca 270? dec. Alfa-Aesar
Melting_Point ca 270° dec. Alfa-Aesar
UniProt Database Links COMT1_AMMMJ; I7GT1_SOYBN; SCGT_TOBAC ChEBI
mechanism Leukotriene antagonist in-vitro IBScreen Bioactives IBScreen Bioactives
mechanism Prostaglandin antagonist IBScreen Bioactives
SOLUBILITY Soluble in DMF Indofine
Target Vascular endothelial growth factor A(P15692)&Insulin-like growth factor 1 receptor(P08069)&RAC-alpha serine/threonine-protein kinase(P31749)&G1/S-specific cyclin-D1(P24385)&Glycogen synthase kinase-3 beta(P49841)&Eukaryotic translation initiation factor 6 Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 8200 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine catabolism

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

No pre-computed analogs available. Try a structural similarity search.