| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 33 | No |
Popular Name: 3-Galloylgallocatechin 3-Galloylgallocatechin
Find On: PubMed — Wikipedia — Google
CAS Number: 989-51-5
(-)-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 | -7.07 | -22.01 | 8 | 11 | 0 | 197 | 458.375 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.25 | -6.15 | -50.11 | 7 | 11 | -1 | 200 | 457.367 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.25 | -6.03 | -51.85 | 7 | 11 | -1 | 200 | 457.367 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| 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 |
|---|---|---|---|---|---|
| BACE1-2-E | Beta-secretase 1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1800 | 0.24 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 6026 | 0.22 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 170 | 0.29 | Binding ≤ 1μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 170 | 0.29 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 6025.59586 | 0.22 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Voltage gated Potassium channels |
