IUPAC name
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILES
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
Compound class
Immunosuppressive Agents; Enzyme Inhibitors; Antibiotics, Antineoplastic; Antineoplastic and Immunomodulating Agents; Selective Immunosuppressants;
Therapeutic area
For the prophylaxis of organ rejection in patients receiving allogeneic renal transplants, administered in combination with cyclosporine and corticosteroids.
Common name
Mycophenolic acid
IUPAC name
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILES
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
INCHI
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
FORMULA
C17H20O6
Common name
Mycophenolic acid
IUPAC name
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
Molecular weight
320.337
clogP
3.517
clogS
-3.562
HBond Acceptor
6
HBond Donor
2
Total Polar Surface Area
93.06
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00022 | prop-1-ene |
|
CC=C | 0.0299 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00075 | (Z)-but-2-ene |
|
CC=CC | 0.0069 |
| FDBF01486 | 2-methylbut-2-ene |
|
C(=C(C)C)C | 0.0034 |
| FDBF01488 | 2-methylprop-1-ene |
|
C=C(C)C | 0.0131 |
| FDBF01600 | 7-hydroxy-4,6-dimethyl-3H-isobenzofuran-1-one |
|
Cc1c(c2c(c(c1)C)COC2=O)O | 0.0007 |
| FDBF01603 | 7-hydroxy-4-methyl-3H-isobenzofuran-1-one |
|
O1Cc2c(c(ccc2C)O)C1=O | 0.0007 |
| FDBF02283 | 4-methylpent-4-enoic acid |
|
C=C(C)CCC(=O)O | 0.0003 |
| FDBF02284 | (E)-4-methylhex-4-enoic acid |
|
C(=C(C)CCC(=O)O)C | 0.0003 |
