| IPAD-DB ID | C00527 |
| Name | Rosmarinic acid |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 8 H 1 6 O 8 |
| Molecular Weight | 360.3 g/mol |
| IUPAC Name | (2R)-3-(3, 4-dihydroxyphenyl)-2-[(E)-3-(3, 4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid |
| InChI | InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8, 16, 19-22H, 9H2, (H, 24, 25)/b6-3+/t16-/m1/s1 |
| InChIKey | DOUMFZQKYFQNTF-WUTVXBCWSA-N |
| Canonical SMILES | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| PubChem CID | 5281792 |
| DrugBank Accession Number | - |
| CAS Registry Number | 20283-92-5 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 360.31 |
| Hac(Computed by SwissADME) | 26 |
| Volume(Computed by ADMETlab 2.0) | 349.365 |
| Density(Computed by ADMETlab 2.0) | 1.031 |
| 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) | 0.467 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -2.432 |
| LogD(Computed by ADMETlab 2.0) | 1.65 |
| logP(Computed by ADMETlab 2.0) | 1.775 |
| TPSA(Computed by SwissADME) | 144.52 |
| Hbond Acceptor(Computed by SwissADME) | 8 |
| Hbond Donor(Computed by SwissADME) | 5 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | -6.82 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |