UCSF

ZINC05858033

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2006 17 Yes

Popular Name: ethyl 7-hydroxy-4-oxo-4H-chromene-2-carboxylate ethyl 7-hydroxy-4-oxo-4H-chromen…

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CAS Numbers: 23866-72-0 , [23866-72-0]

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) 1.76 3.77 -11.13 1 5 0 77 234.207 3 ↓
Hi High (pH 8-9.5) 1.76 4.56 -37.1 0 5 -1 80 233.199 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 222 - 223 Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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 5000 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 5000 0.44 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 2300 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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