| IPAD-DB ID | C00642 |
| Name | Chlorogenic acide |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 1 8 O 9 |
| Molecular Weight | 354.31 g/mol |
| IUPAC Name | (1S, 3R, 4R, 5R)-3-(((E)-3-(3, 4-dihydroxyphenyl)acryloyl)oxy)-1, 4, 5-trihydroxycyclohexane-1-carboxylic acid |
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24, 15(22)23)6-11(19)14(12)21/h1-5, 11-12, 14, 17-19, 21, 24H, 6-7H2, (H, 22, 23)/b4-2+/t11-, 12-, 14-, 16+/m1/s1 |
| InChIKey | CWVRJTMFETXNAD-JUHZACGLSA-N |
| Canonical SMILES | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| PubChem CID | 1794427 |
| DrugBank Accession Number | DB12029 |
| CAS Registry Number | 202650-88-2 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Main Source | From coffee |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 354.31 |
| Hac(Computed by SwissADME) | 25 |
| Volume(Computed by ADMETlab 2.0) | 331.473 |
| Density(Computed by ADMETlab 2.0) | 1.068 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 9 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 15 |
| Flexibility(Computed by ADMETlab 2.0) | 0.333 |
| Stero Centers(Computed by ADMETlab 2.0) | 4 |
| LogS(Computed by ADMETlab 2.0) | -1.198 |
| LogD(Computed by ADMETlab 2.0) | 0.005 |
| logP(Computed by ADMETlab 2.0) | -0.162 |
| TPSA(Computed by SwissADME) | 164.75 |
| Hbond Acceptor(Computed by SwissADME) | 9 |
| 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) | -8.76 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.11 |