IPAD-DB ID | C00597 |
Name | ε-viniferin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | - |
Molecular Weight | - |
IUPAC Name | (E)-5-(6-hydroxy-2-(4-hydroxyphenyl)-4-(4-hydroxystyryl)-2, 3-dihydrobenzofuran-3-yl)benzene-1, 3-diol |
InChI | InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15, 27-33H/b4-1+ |
InChIKey | FQWLMRXWKZGLFI-DAFODLJHSA-N |
Canonical SMILES | OC1=CC=C(/C=C/C2=CC(O)=CC3=C2C(C4=CC(O)=CC(O)=C4)C(C5=CC=C(O)C=C5)O3)C=C1 |
PubChem CID | - |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 454.47 |
Hac(Computed by SwissADME) | 34 |
Volume(Computed by ADMETlab 2.0) | 468.529 |
Density(Computed by ADMETlab 2.0) | 0.969 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 6 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 29 |
Flexibility(Computed by ADMETlab 2.0) | 0.138 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -3.479 |
LogD(Computed by ADMETlab 2.0) | 3.894 |
logP(Computed by ADMETlab 2.0) | 4.525 |
TPSA(Computed by SwissADME) | 110.38 |
Hbond Acceptor(Computed by SwissADME) | 6 |
Hbond Donor(Computed by SwissADME) | 5 |
Rotatable Bonds(Computed by SwissADME) | 4 |
GI Absorption(Computed by SwissADME) | High |
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) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.24 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |