UCSF

ZINC04102435

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 32 No

Popular Name: ASTRAGALIN ASTRAGALIN

Find On: PubMed — Wikipedia — Google

CAS Numbers: 480-10-4 , [480-10-4]

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) 0.13 -7.86 -17.24 7 11 0 190 448.38 4 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 223-225 C Indofine
MP 223-225o C Indofine
PUBCHEM_PATENT_ID EP0577143A2; EP0577143A3; EP0577143B1; EP0633022A2; EP0633022B1; EP0742012A2; EP0914139A2; US4808574; US5466452; US5650433; US5989556; WO1997023233A1; WO1998001144A1; WO1999051251A1 IBM Patent Data
UniProt Database Links PMAT1_ARATH; PMAT2_ARATH; U89C1_ARATH ChEBI
SOLUBILITY Soluble in Ethyl acetate:; Methanol:Water (100:25:10) Indofine
SOLUBILITY Soluble in Ethyl acetate:methanol:water (100:25:10); Hygroscopic Indofine
Patent Database Links US2006240077 ChEBI
APPEARANCE Yellow powder Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 5090 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_RAT P07943 Aldose Reductase, Rat 5090 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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