| IPAD-DB ID | C00482 |
| Name | Epigallocatechin-3-gallate（EGCG） |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 2 H 1 8 O 1 1 |
| Molecular Weight | 458.4 g/mol |
| IUPAC Name | [(2R, 3R)-5, 7-dihydroxy-2-(3, 4, 5-trihydroxyphenyl)-3, 4-dihydro-2H-chromen-3-yl] 3, 4, 5-trihydroxybenzoate |
| InChI | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6, 18, 21, 23-30H, 7H2/t18-, 21-/m1/s1 |
| InChIKey | WMBWREPUVVBILR-WIYYLYMNSA-N |
| Canonical SMILES | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| PubChem CID | 65064 |
| DrugBank Accession Number | DB12116 |
| CAS Registry Number | 989-51-5 |
| Molecular Weight(Computed by SwissADME) | 458.37 |
| Hac(Computed by SwissADME) | 33 |
| Volume(Computed by ADMETlab 2.0) | 425.17 |
| Density(Computed by ADMETlab 2.0) | 1.077 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 11 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 24 |
| Flexibility(Computed by ADMETlab 2.0) | 0.167 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -3.805 |
| LogD(Computed by ADMETlab 2.0) | 1.058 |
| logP(Computed by ADMETlab 2.0) | 1.862 |
| TPSA(Computed by SwissADME) | 197.37 |
| Hbond Acceptor(Computed by SwissADME) | 11 |
| Hbond Donor(Computed by SwissADME) | 8 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.27 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |