Cibaric acid
IUPAC name: (9,13,15)-14,18-dihydroxy-12-oxooctadeca-9,13,15-trienoic acid
CAS Number: 130523-93-2
Class: Fatty acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 30 |
เห็ดมันปู |
Chanterelle |
Cantharellus cibarius Fr. |
Cantharellaceae |
2D Structure
Compound Properties
SMILES
OCC/C=C/C(=C/C(=O)C/C=C\CCCCCCCC(=O)O)/O
Physicochemical Properties
| Formula |
C18H28O5 |
| Molecular wieght(g/mol) |
324.41 |
| Num. of Heavy atoms |
23 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.56 |
| Num. of Rotatable bonds |
14 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
91.92 |
| TPSA (square Angstrom) |
94.83 |
Lipophilicity
| iLOGP |
2.74 |
| XLOGP3 |
3.51 |
| WLOGP |
3.70 |
| MLOGP |
1.73 |
| Silicos-IT LOGP |
3.90 |
| Consensus LOGP |
3.12 |
Water Solubility
| ESOL |
|
| LogS |
-3.14 |
Solubility(mg/ml) |
2.36E-01 |
Solubility(mol/l) |
7.27E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-5.18 |
Solubility(mg/ml) |
2.12E-03 |
Solubility(mol/l) |
6.53E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-2.35 |
Solubility(mg/ml) |
1.46E+00 |
Solubility(mol/l) |
4.50E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.79 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
4 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.90 |
