2,9-epoxydeliquinone
IUPAC name: 3-(2-hydroxyethyl)-8-(hydroxymethyl)-4,8-dimethyl-10-oxatricyclo[4.3.1.0]dec-3-ene-2,5-dione
CAS Number: CID_15834664
Class: Ketone
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
OCCC1=C(C)C(=O)[C@@]23[C@](C1=O)(C[C@@](C3)(C)CO)O2
Physicochemical Properties
| Formula |
C14H18O5 |
| Molecular wieght(g/mol) |
266.29 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.71 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
66.22 |
| TPSA (square Angstrom) |
87.13 |
Lipophilicity
| iLOGP |
1.93 |
| XLOGP3 |
-0.35 |
| WLOGP |
0.14 |
| MLOGP |
-0.28 |
| Silicos-IT LOGP |
2.57 |
| Consensus LOGP |
0.80 |
Water Solubility
| ESOL |
|
| LogS |
-1.07 |
Solubility(mg/ml) |
2.25E+01 |
Solubility(mol/l) |
8.46E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.02 |
Solubility(mg/ml) |
2.56E+01 |
Solubility(mol/l) |
9.60E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.67 |
Solubility(mg/ml) |
5.76E-01 |
Solubility(mol/l) |
2.16E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-8.17 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
5.17 |
