Erucic acid
IUPAC name: (Z)-docos-13-enoic acid
CAS Number: 112-86-7
Class: Fatty acid
Mushrooms contain this compound
5 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
| 6 |
เห็ดนางฟ้า |
Lung Oyster |
Pleurotus sajor-caju (Fr.) Sing |
Pleurotaceae |
| 9 |
เห็ดหูหนู |
Jew's ear |
Auricularia auricular-judae (Hooker) Underw. |
Auriculariaceae |
| 16 |
เห็ดโคน |
- |
Termitomyces globulus R. Heim & Gooss.-Font. |
Lyophyllaceae |
| 25 |
เห็ดขอนขาว |
- |
Lentinus squarrosulus Mont. |
Polyporaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C22H42O2 |
| Molecular wieght(g/mol) |
338.57 |
| Num. of Heavy atoms |
24 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.86 |
| Num. of Rotatable bonds |
19 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
109.17 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
5.22 |
| XLOGP3 |
9.81 |
| WLOGP |
7.67 |
| MLOGP |
5.47 |
| Silicos-IT LOGP |
7.71 |
| Consensus LOGP |
7.17 |
Water Solubility
| ESOL |
|
| LogS |
-6.87 |
Solubility(mg/ml) |
4.62E-05 |
Solubility(mol/l) |
1.36E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-10.51 |
Solubility(mg/ml) |
1.04E-08 |
Solubility(mol/l) |
3.06E-11 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-6.99 |
Solubility(mg/ml) |
3.50E-05 |
Solubility(mol/l) |
1.04E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-1.40 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.53 |
