UCSF

ZINC00113309

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 15 No

Popular Name: fraxetin fraxetin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 574-84-5 , [574-84-5]

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) 1.27 1.35 -14.8 2 5 0 80 208.169 1 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Target Caspase-9(P55211)&Caspase-3(P42574)&Apoptosis regulator Bcl-2(P10415)&Succinate dehydrogenase cytochrome b560 subunit, mitochondrial(Q99643)&Interstitial collagenase(P03956) Herbal Ingredients Targets
M.P ~ 228 C Indofine
MP ~228o C Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80901-2-O HaCaT (Keratinocytes) (cluster #2 Of 2), Other Other 2800 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80901 Z80901 HaCaT (Keratinocytes) 2800 0.52 Functional ≤ 10μM

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