IPAD-DB ID | C00206 |
Name | (-)-Epicatechin 3-galiate |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | - |
Molecular Weight | - |
IUPAC Name | (2R, 3R)-2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxychroman-3-yl 3, 4, 5-trihydroxybenzoate |
InChI | InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7, 19, 21, 23-29H, 8H2/t19-, 21-/m1/s1 |
InChIKey | LSHVYAFMTMFKBA-TZIWHRDSSA-N |
Canonical SMILES | OC1=CC2=C(C[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H](C4=CC(O)=C(O)C=C4)O2)C(O)=C1 |
PubChem CID | - |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 442.37 |
Hac(Computed by SwissADME) | 32 |
Volume(Computed by ADMETlab 2.0) | 416.38 |
Density(Computed by ADMETlab 2.0) | 1.062 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 10 |
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) | -4.013 |
LogD(Computed by ADMETlab 2.0) | 1.214 |
logP(Computed by ADMETlab 2.0) | 2.374 |
TPSA(Computed by SwissADME) | 177.14 |
Hbond Acceptor(Computed by SwissADME) | 10 |
Hbond Donor(Computed by SwissADME) | 7 |
Rotatable Bonds(Computed by SwissADME) | 4 |
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) | -7.91 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.55 |