Russulanorol
IUPAC name: (2,6,9,10)-1,4,4-trimethyl-8,13-dioxatetracyclo[8.2.1.0.0]tridecane-9,10-diol
CAS Number: CID_101254265
Class: Alcohol
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
O[C@@H]1O[C@H]2[C@@H]3[C@@]1(O)O[C@@](C3)([C@@H]1[C@H]2CC(C1)(C)C)C
Physicochemical Properties
| Formula |
C14H22O4 |
| Molecular wieght(g/mol) |
254.32 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
65.27 |
| TPSA (square Angstrom) |
58.92 |
Lipophilicity
| iLOGP |
2.36 |
| XLOGP3 |
1.15 |
| WLOGP |
1.25 |
| MLOGP |
1.71 |
| Silicos-IT LOGP |
1.25 |
| Consensus LOGP |
1.54 |
Water Solubility
| ESOL |
|
| LogS |
-2.14 |
Solubility(mg/ml) |
1.84E+00 |
Solubility(mol/l) |
7.22E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-1.98 |
Solubility(mg/ml) |
2.65E+00 |
Solubility(mol/l) |
1.04E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.23 |
Solubility(mg/ml) |
1.49E+01 |
Solubility(mol/l) |
5.86E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.03 |
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 |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
4.88 |
