UCSF

ZINC03870336

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 22 No

Popular Name: (-)-Epigallocatechin (-)-Epigallocatechin

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CAS Numbers: 3371-27-5 , 970-74-1 , CAS# 970-74-1 , [970-74-1]

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) 1.08 -6.48 -15.06 6 7 0 131 306.27 1 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 0.944 Bitter DB
Patent Database Links EP1005862; EP1834636; US2007190187 ChEBI
Target Protachykinin-1(P20366) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 17.56 0.49 Binding ≤ 1μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 17.56 0.49 Binding ≤ 10μM

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