UCSF

ZINC00058124

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 No

Popular Name: 7,8-dihydroxy-4-methyl-2H-chromen-2-one 7,8-dihydroxy-4-methyl-2H-chrome…

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CAS Numbers: 2107-77-9 , n / a

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) 1.63 2.03 -14.75 2 4 0 71 192.17 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 238.3-240.7o C Indofine
Melting_Point 241-244? Alfa-Aesar
Melting_Point 241-244° Alfa-Aesar
M.P 242-245 C Indofine
APPEARANCE Light rose powder Indofine
SOLUBILITY Soluble in Chloroform and Methanol (1:1) 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 10000 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_RAT P07943 Aldose Reductase, Rat 10000 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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