Stearoyldelicone
IUPAC name: [(6,7)-3,6,7-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate
CAS Number: CID_15834292
Class: Ester
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 37 |
เห็ดหล่มขาว |
milk-white russula |
Russula delica Fr. |
Russulaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(C)CC2=C(C1)[C@@]1(C)CCC1=C(C2=O)C
Physicochemical Properties
| Formula |
C33H54O3 |
| Molecular wieght(g/mol) |
498.78 |
| Num. of Heavy atoms |
36 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.82 |
| Num. of Rotatable bonds |
19 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
154.42 |
| TPSA (square Angstrom) |
43.37 |
Lipophilicity
| iLOGP |
6.93 |
| XLOGP3 |
10.75 |
| WLOGP |
9.59 |
| MLOGP |
6.20 |
| Silicos-IT LOGP |
10.80 |
| Consensus LOGP |
8.85 |
Water Solubility
| ESOL |
|
| LogS |
-8.45 |
Solubility(mg/ml) |
1.77E-06 |
Solubility(mol/l) |
3.54E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-11.62 |
Solubility(mg/ml) |
1.20E-09 |
Solubility(mol/l) |
2.41E-12 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-10.68 |
Solubility(mg/ml) |
1.05E-08 |
Solubility(mol/l) |
2.10E-11 |
Class |
Insoluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-1.71 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
6.03 |
Biological Activity
| Biological Activity |
JID |
| inhibit 12-O-tetradecanoylphorbol-13-acetate (TPA)-induced
inflammatory |
66 |
