| IPAD-DB ID | C00649 |
| Name | ε-viniferin glucoside (EVG) |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 4 H 3 2 O 1 1 |
| Molecular Weight | 616.6 g/mol |
| IUPAC Name | (2S, 3R, 4S, 5S, 6R)-2-[[(2S, 3S)-3-(3, 5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2, 3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3, 4, 5-triol |
| InChI | InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15, 27, 29-42H, 16H2/b4-1+/t27-, 29+, 30-, 31+, 32-, 33-, 34-/m1/s1 |
| InChIKey | NHYFNLFVNSLRES-YNVKLIFMSA-N |
| Canonical SMILES | C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)O |
| PubChem CID | 46890010 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 616.61 |
| Hac(Computed by SwissADME) | 45 |
| Volume(Computed by ADMETlab 2.0) | 607.7 |
| Density(Computed by ADMETlab 2.0) | 1.014 |
| nRing(Computed by ADMETlab 2.0) | 6 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 11 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 35 |
| Flexibility(Computed by ADMETlab 2.0) | 0.2 |
| Stero Centers(Computed by ADMETlab 2.0) | 7 |
| LogS(Computed by ADMETlab 2.0) | -3.908 |
| LogD(Computed by ADMETlab 2.0) | 2.857 |
| logP(Computed by ADMETlab 2.0) | 3.013 |
| TPSA(Computed by SwissADME) | 189.53 |
| Hbond Acceptor(Computed by SwissADME) | 11 |
| Hbond Donor(Computed by SwissADME) | 8 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | -7.51 |
| Lipinski(Computed by SwissADME) | 3 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 4 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |