Lactarolide A
IUPAC name: 1,5,9-trihydroxy-5,7,7-trimethyl-4,5,6,8,8,9-hexahydro-1-azuleno[5,6-c]furan-3-one
CAS Number: 71305-94-7
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
O[C@H]1OC(=O)C2=C1[C@H](O)[C@@H]1CC(C[C@H]1[C@@](C2)(C)O)(C)C
Physicochemical Properties
| Formula |
C15H22O5 |
| Molecular wieght(g/mol) |
282.33 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
71.95 |
| TPSA (square Angstrom) |
86.99 |
Lipophilicity
| iLOGP |
1.31 |
| XLOGP3 |
0.17 |
| WLOGP |
0.73 |
| MLOGP |
1.29 |
| Silicos-IT LOGP |
1.05 |
| Consensus LOGP |
0.91 |
Water Solubility
| ESOL |
|
| LogS |
-1.70 |
Solubility(mg/ml) |
5.67E+00 |
Solubility(mol/l) |
2.01E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.55 |
Solubility(mg/ml) |
7.88E+00 |
Solubility(mol/l) |
2.79E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.30 |
Solubility(mg/ml) |
1.43E+01 |
Solubility(mol/l) |
5.06E-02 |
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) |
-7.90 |
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 |
4.81 |
