| IPAD-DB ID | C00485 |
| Name | Oleuropein |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 5 H 3 2 O 1 3 |
| Molecular Weight | 540.5 g/mol |
| IUPAC Name | methyl (4S, 5E, 6S)-4-[2-[2-(3, 4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| InChI | InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5, 8, 11, 14, 18, 20-22, 24-28, 30-32H, 6-7, 9-10H2, 1-2H3/b13-3+/t14-, 18+, 20+, 21-, 22+, 24-, 25-/m0/s1 |
| InChIKey | RFWGABANNQMHMZ-ZCHJGGQASA-N |
| Canonical SMILES | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O |
| PubChem CID | 5281544 |
| DrugBank Accession Number | - |
| CAS Registry Number | 32619-42-4 |
| Molecular Weight(Computed by SwissADME) | 540.51 |
| Hac(Computed by SwissADME) | 38 |
| Volume(Computed by ADMETlab 2.0) | 511.104 |
| Density(Computed by ADMETlab 2.0) | 1.057 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 13 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 21 |
| Flexibility(Computed by ADMETlab 2.0) | 0.524 |
| Stero Centers(Computed by ADMETlab 2.0) | 7 |
| LogS(Computed by ADMETlab 2.0) | -1.576 |
| LogD(Computed by ADMETlab 2.0) | 1.014 |
| logP(Computed by ADMETlab 2.0) | 0.136 |
| TPSA(Computed by SwissADME) | 201.67 |
| Hbond Acceptor(Computed by SwissADME) | 13 |
| Hbond Donor(Computed by SwissADME) | 6 |
| 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) | -9.92 |
| Lipinski(Computed by SwissADME) | 3 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 2 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.11 |