cis-11,14,17-Eicosatrienoic
acid
IUPAC name: (11,14,17)-icosa-11,14,17-trienoic acid
CAS Number: 17046-59-2
Class: Fatty acid
Mushrooms contain this compound
4 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 |
| 25 |
เห็ดขอนขาว |
- |
Lentinus squarrosulus Mont. |
Polyporaceae |
2D Structure
Compound Properties
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C20H34O2 |
| Molecular wieght(g/mol) |
306.48 |
| Num. of Heavy atoms |
22 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.65 |
| Num. of Rotatable bonds |
15 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
98.60 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
4.50 |
| XLOGP3 |
7.54 |
| WLOGP |
6.44 |
| MLOGP |
4.84 |
| Silicos-IT LOGP |
6.47 |
| Consensus LOGP |
5.96 |
Water Solubility
| ESOL |
|
| LogS |
-5.50 |
Solubility(mg/ml) |
9.68E-04 |
Solubility(mol/l) |
3.16E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-8.16 |
Solubility(mg/ml) |
2.13E-06 |
Solubility(mol/l) |
6.94E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.75 |
Solubility(mg/ml) |
5.40E-03 |
Solubility(mol/l) |
1.76E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-2.82 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.25 |
