| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 33 | No |
Popular Name: (-)-Gallocatechin gallate (-)-Gallocatechin gallate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 4233-96-9 , 989-51-5 , [4233-96-9]
(-)-epigallocatechin-3-gallate
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
| 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) | 2.25 | -7.09 | -19.15 | 8 | 11 | 0 | 197 | 458.375 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.25 | -6.17 | -50.86 | 7 | 11 | -1 | 200 | 457.367 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.25 | -6.06 | -49.42 | 7 | 11 | -1 | 200 | 457.367 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0742012A2; EP0819433A2; EP0819433A3; EP0827401A2; EP0884953A1; US5204089; US5605929; US5750563; US5804567; US5879733; US6063428; WO1996037201A2; WO2000057875A1; WO2000074662A2 | IBM Patent Data |
| Target | Tyrosine-protein kinase Fyn(P06241)&Transcription factor p65(Q04206)&Inhibitor of nuclear factor kappa-B kinase subunit beta(O14920)&Interferon regulatory factor 3(Q14653)&Serine/threonine-protein kinase TBK1(Q9UHD2)&Angiotensinogen(P01019)&Epidermal grow | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 6PGD-1-E | 6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1450 | 0.25 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 6026 | 0.22 | Binding ≤ 10μM |
| MET-1-E | Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10000 | 0.21 | Binding ≤ 10μM |
| Q965D5-1-E | Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 500 | 0.27 | Binding ≤ 10μM |
| Q965D6-1-E | 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1100 | 0.25 | Binding ≤ 10μM |
| Q965D7-2-E | Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 600 | 0.26 | Binding ≤ 10μM |
| G6PD-1-F | Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal | Fungi | 230 | 0.28 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 6200 | 0.22 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 4320 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 500 | 0.27 | Binding ≤ 1μM |
| Q965D7_PLAFA | Q965D7 | Fatty Acid Synthase, Plafa | 600 | 0.26 | Binding ≤ 1μM |
| G6PD_YEAST | P11412 | Glucose-6-phosphate 1-dehydrogenase, Yeast | 230 | 0.28 | Binding ≤ 1μM |
| Q965D6_PLAFA | Q965D6 | 3-oxoacyl-acyl-carrier Protein Reductase, Plafa | 1100 | 0.25 | Binding ≤ 10μM |
| 6PGD_HUMAN | P52209 | 6-phosphogluconate Dehydrogenase, Human | 1450 | 0.25 | Binding ≤ 10μM |
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 500 | 0.27 | Binding ≤ 10μM |
| Q965D7_PLAFA | Q965D7 | Fatty Acid Synthase, Plafa | 600 | 0.26 | Binding ≤ 10μM |
| G6PD_YEAST | P11412 | Glucose-6-phosphate 1-dehydrogenase, Yeast | 230 | 0.28 | Binding ≤ 10μM |
| MET_HUMAN | P08581 | Hepatocyte Growth Factor Receptor, Human | 10000 | 0.21 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 6025.59586 | 0.22 | Binding ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 4320 | 0.23 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 6200 | 0.22 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Pentose phosphate pathway (hexose monophosphate shunt) | |
| Sema4D mediated inhibition of cell attachment and migration | |
| Voltage gated Potassium channels |
