Furosardonin A
IUPAC name: (5,8,9)-5,7,7-trimethyl-5,8,8,9-tetrahydro-4-azuleno[5,6-c]furan-9-ol
CAS Number: 74638-12-3
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 28 |
เห็ดขิง |
peppery milk-cap |
Lactarius piperatus (L.) Pers. |
Russulaceae |
2D Structure
Compound Properties
SMILES
C[C@@H]1Cc2cocc2[C@H]([C@H]2C1=CC(C2)(C)C)O
Physicochemical Properties
| Formula |
C15H20O2 |
| Molecular wieght(g/mol) |
232.32 |
| Num. of Heavy atoms |
17 |
| Num. of Aromatic Heavy atoms |
5 |
| Fraction Csp3 |
0.60 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
68.10 |
| TPSA (square Angstrom) |
33.37 |
Lipophilicity
| iLOGP |
2.86 |
| XLOGP3 |
2.49 |
| WLOGP |
3.15 |
| MLOGP |
2.49 |
| Silicos-IT LOGP |
2.96 |
| Consensus LOGP |
2.79 |
Water Solubility
| ESOL |
|
| LogS |
-3.07 |
Solubility(mg/ml) |
1.99E-01 |
Solubility(mol/l) |
8.58E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.84 |
Solubility(mg/ml) |
3.39E-01 |
Solubility(mol/l) |
1.46E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.47 |
Solubility(mg/ml) |
7.85E-02 |
Solubility(mol/l) |
3.38E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.95 |
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 |
1 |
| Synthetic Accessibility |
4.33 |
