IPAD-DB ID | C00560 |
Name | Oleuropein aglycone |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 9 H 2 2 O 8 |
Molecular Weight | 378.4g/mol |
IUPAC Name | methyl (4S, 5E, 6R)-4-[2-[2-(3, 4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate |
InChI | InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5, 8, 10, 13, 19-21, 24H, 6-7, 9H2, 1-2H3/b12-3+/t13-, 19+/m0/s1 |
InChIKey | BIWKXNFEOZXNLX-BBHIFXBUSA-N |
Canonical SMILES | CC=C1C(C(=COC1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O |
PubChem CID | 56802347 |
DrugBank Accession Number | - |
CAS Registry Number | 31773-95-2 |
Molecular Weight(Computed by SwissADME) | 378.37 |
Hac(Computed by SwissADME) | 27 |
Volume(Computed by ADMETlab 2.0) | 371.934 |
Density(Computed by ADMETlab 2.0) | 1.017 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 8 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 15 |
Flexibility(Computed by ADMETlab 2.0) | 0.533 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -2.308 |
LogD(Computed by ADMETlab 2.0) | 1.931 |
logP(Computed by ADMETlab 2.0) | 1.626 |
TPSA(Computed by SwissADME) | 122.52 |
Hbond Acceptor(Computed by SwissADME) | 8 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | Yes |
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) | -7.79 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.56 |