| IPAD-DB ID | C01331 |
| Name | Curcumin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 1 H 2 0 O 6 |
| Molecular Weight | 368.4 g/mol |
| IUPAC Name | (1E, 6E)-1, 7-bis(4-hydroxy-3-methoxyphenyl)hepta-1, 6-diene-3, 5-dione |
| InChI | InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12, 24-25H, 13H2, 1-2H3/b7-3+, 8-4+ |
| InChIKey | VFLDPWHFBUODDF-FCXRPNKRSA-N |
| Canonical SMILES | COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O |
| PubChem CID | 969516 |
| DrugBank Accession Number | - |
| CAS Registry Number | 458-37-7 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | - |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 368.38 |
| Hac(Computed by SwissADME) | 27 |
| Volume(Computed by ADMETlab 2.0) | 381.036 |
| Density(Computed by ADMETlab 2.0) | 0.966 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 16 |
| Flexibility(Computed by ADMETlab 2.0) | 0.5 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.921 |
| LogD(Computed by ADMETlab 2.0) | 2.82 |
| logP(Computed by ADMETlab 2.0) | 3.37 |
| TPSA(Computed by SwissADME) | 93.06 Ų |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 8 |
| GI Absorption(Computed by SwissADME) | High |
| 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) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.28 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | Yes |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | Yes |
| Muegge(Computed by SwissADME) | Yes |
| Bioavailability Score(Computed by SwissADME) | 0.55 |