UCSF

ZINC06525297

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 5th, 2006 23 No

Popular Name: gossypetin gossypetin

Find On: PubMed — Wikipedia — Google

CAS Number: 489-35-0

Download: MOL2 SDF SMILES Flexibase

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) 1.42 -4.42 -15.47 6 8 0 152 318.237 1 ↓
Mid Mid (pH 6-8) 0.97 -3.82 -42.48 5 8 -1 154 317.229 1 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 229-230 C Indofine
MP 229-230o C Indofine
M.P. 302-304 C Indofine
MP 302-304o C Indofine
Target Cyclin-dependent kinase 5 activator 1(Q15078)&NF-kappa-B inhibitor alpha(P25963) Herbal Ingredients Targets
Patent Database Links EP1847265; WO2007130777 ChEBI
UniProt Database Links F3ST_FLACH; FOMT2_WHEAT; Q8OMT_MENPI ChEBI
UniProt Database Links Q8OMT_MENPI ChEBI
SOLUBILITY Soluble in Methanol Indofine
SOLUBILITY Soluble in Water Indofine
APPEARANCE Yellow Crystals Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 800 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 800 0.37 Binding ≤ 1μM
NANH_CLOPE P10481 Sialidase, Clope 800 0.37 Binding ≤ 10μM

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